benzyl N-[(4aS,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]carbamate

C38H48N2O4 — CID 59203298

IUPACbenzyl N-[(4aS,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]carbamate
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(NC(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C38H48N2O4/c1-33(2)16-18-38(40-32(43)44-23-24-12-10-9-11-13-24)19-17-37(7)30(25(38)21-33)27(41)20-29-35(5)22-26(39-8)31(42)34(3,4)28(35)14-15-36(29,37)6/h9-13,20,22,25,28,30H,14-19,21,23H2,1-7H3,(H,40,43)/t25-,28-,30-,35-,36+,37+,38-/m0/s1
InChIKeyJDVLOZDPPZZYGJ-ABZWVVOASA-N
MW596.81 g/mol
LogP8.24
Rot. Bonds3

About benzyl N-[(4aS,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]carbamate

benzyl N-[(4aS,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]carbamate (PubChem CID 59203298) has the molecular formula C38H48N2O4 and a molecular weight of 596.81 g/mol. Its IUPAC name is benzyl N-[(4aS,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]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4aS,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]carbamate
PubChem CID59203298
Molecular FormulaC38H48N2O4
Molecular Weight596.81 g/mol
Exact Mass596.36
IUPAC Namebenzyl N-[(4aS,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]carbamate
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(NC(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C38H48N2O4/c1-33(2)16-18-38(40-32(43)44-23-24-12-10-9-11-13-24)19-17-37(7)30(25(38)21-33)27(41)20-29-35(5)22-26(39-8)31(42)34(3,4)28(35)14-15-36(29,37)6/h9-13,20,22,25,28,30H,14-19,21,23H2,1-7H3,(H,40,43)/t25-,28-,30-,35-,36+,37+,38-/m0/s1
InChIKeyJDVLOZDPPZZYGJ-ABZWVVOASA-N
XLogP8.24
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(4aS,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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4aS,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]carbamate?
The IUPAC name of benzyl N-[(4aS,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]carbamate (CID 59203298) is benzyl N-[(4aS,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]carbamate.
What is the SMILES notation for benzyl N-[(4aS,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]carbamate?
The canonical SMILES for benzyl N-[(4aS,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]carbamate is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(NC(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of benzyl N-[(4aS,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]carbamate?
The InChIKey is JDVLOZDPPZZYGJ-ABZWVVOASA-N. The full InChI is InChI=1S/C38H48N2O4/c1-33(2)16-18-38(40-32(43)44-23-24-12-10-9-11-13-24)19-17-37(7)30(25(38)21-33)27(41)20-29-35(5)22-26(39-8)31(42)34(3,4)28(35)14-15-36(29,37)6/h9-13,20,22,25,28,30H,14-19,21,23H2,1-7H3,(H,40,43)/t25-,28-,30-,35-,36+,37+,38-/m0/s1.
What are the key properties of benzyl N-[(4aS,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]carbamate?
benzyl N-[(4aS,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]carbamate has a molecular weight of 596.81 g/mol, XLogP of 8.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4aS,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]carbamate is sourced from PubChem (CID 59203298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).