(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate

C151H203N5O13 — CID 159210717

IUPAC(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)CCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)Cc5ccccn5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)OC(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C41H53NO3.C39H50N2O3.C37H53NO4.C34H47NO3/c1-36(2)20-22-41(19-16-28(43)15-14-27-12-10-9-11-13-27)23-21-40(7)34(29(41)25-36)31(44)24-33-38(5)26-30(42-8)35(45)37(3,4)32(38)17-18-39(33,40)6;1-34(2)16-18-39(15-12-26(42)21-25-11-9-10-20-41-25)19-17-38(7)32(27(39)23-34)29(43)22-31-36(5)24-28(40-8)33(44)35(3,4)30(36)13-14-37(31,38)6;1-31(2,3)42-28(40)13-15-37-18-16-32(4,5)21-23(37)29-25(39)20-27-34(8)22-24(38-11)30(41)33(6,7)26(34)12-14-35(27,9)36(29,10)17-19-37;1-21(36)10-13-34-16-14-29(2,3)19-22(34)27-24(37)18-26-31(6)20-23(35-9)28(38)30(4,5)25(31)11-12-32(26,7)33(27,8)15-17-34/h9-13,24,26,29,32,34H,14-23,25H2,1-7H3;9-11,20,22,24,27,30,32H,12-19,21,23H2,1-7H3;20,22-23,26,29H,12-19,21H2,1-10H3;18,20,22,25,27H,10-17,19H2,1-8H3/t29-,32-,34-,38-,39+,40+,41+;27-,30-,32-,36-,37+,38+,39+;23-,26-,29-,34-,35+,36+,37+;22-,25-,27-,31-,32+,33+,34+/m0000/s1
InChIKeyKQLPAEVNOQSZPF-VSEBLKSGSA-N
MW2296.31 g/mol
LogP34.70
Rot. Bonds17

About (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate

(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate (PubChem CID 159210717) has the molecular formula C151H203N5O13 and a molecular weight of 2296.31 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate
PubChem CID159210717
Molecular FormulaC151H203N5O13
Molecular Weight2296.31 g/mol
Exact Mass2294.54
IUPAC Name(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)CCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)Cc5ccccn5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)OC(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C41H53NO3.C39H50N2O3.C37H53NO4.C34H47NO3/c1-36(2)20-22-41(19-16-28(43)15-14-27-12-10-9-11-13-27)23-21-40(7)34(29(41)25-36)31(44)24-33-38(5)26-30(42-8)35(45)37(3,4)32(38)17-18-39(33,40)6;1-34(2)16-18-39(15-12-26(42)21-25-11-9-10-20-41-25)19-17-38(7)32(27(39)23-34)29(43)22-31-36(5)24-28(40-8)33(44)35(3,4)30(36)13-14-37(31,38)6;1-31(2,3)42-28(40)13-15-37-18-16-32(4,5)21-23(37)29-25(39)20-27-34(8)22-24(38-11)30(41)33(6,7)26(34)12-14-35(27,9)36(29,10)17-19-37;1-21(36)10-13-34-16-14-29(2,3)19-22(34)27-24(37)18-26-31(6)20-23(35-9)28(38)30(4,5)25(31)11-12-32(26,7)33(27,8)15-17-34/h9-13,24,26,29,32,34H,14-23,25H2,1-7H3;9-11,20,22,24,27,30,32H,12-19,21,23H2,1-7H3;20,22-23,26,29H,12-19,21H2,1-10H3;18,20,22,25,27H,10-17,19H2,1-8H3/t29-,32-,34-,38-,39+,40+,41+;27-,30-,32-,36-,37+,38+,39+;23-,26-,29-,34-,35+,36+,37+;22-,25-,27-,31-,32+,33+,34+/m0000/s1
InChIKeyKQLPAEVNOQSZPF-VSEBLKSGSA-N
XLogP34.70
TPSA244.40 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002296.31
LogP ≤ 534.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate?
The IUPAC name of (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate (CID 159210717) is (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)CCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)Cc5ccccn5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)OC(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate?
The InChIKey is KQLPAEVNOQSZPF-VSEBLKSGSA-N. The full InChI is InChI=1S/C41H53NO3.C39H50N2O3.C37H53NO4.C34H47NO3/c1-36(2)20-22-41(19-16-28(43)15-14-27-12-10-9-11-13-27)23-21-40(7)34(29(41)25-36)31(44)24-33-38(5)26-30(42-8)35(45)37(3,4)32(38)17-18-39(33,40)6;1-34(2)16-18-39(15-12-26(42)21-25-11-9-10-20-41-25)19-17-38(7)32(27(39)23-34)29(43)22-31-36(5)24-28(40-8)33(44)35(3,4)30(36)13-14-37(31,38)6;1-31(2,3)42-28(40)13-15-37-18-16-32(4,5)21-23(37)29-25(39)20-27-34(8)22-24(38-11)30(41)33(6,7)26(34)12-14-35(27,9)36(29,10)17-19-37;1-21(36)10-13-34-16-14-29(2,3)19-22(34)27-24(37)18-26-31(6)20-23(35-9)28(38)30(4,5)25(31)11-12-32(26,7)33(27,8)15-17-34/h9-13,24,26,29,32,34H,14-23,25H2,1-7H3;9-11,20,22,24,27,30,32H,12-19,21,23H2,1-7H3;20,22-23,26,29H,12-19,21H2,1-10H3;18,20,22,25,27H,10-17,19H2,1-8H3/t29-,32-,34-,38-,39+,40+,41+;27-,30-,32-,36-,37+,38+,39+;23-,26-,29-,34-,35+,36+,37+;22-,25-,27-,31-,32+,33+,34+/m0000/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate?
(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate has a molecular weight of 2296.31 g/mol, XLogP of 34.70, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate is sourced from PubChem (CID 159210717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).