tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione

C165H245N5O14 — CID 157444411

IUPACtetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/4C33H49NO3.C33H49NO2/c4*1-10-25(36)33-15-13-28(2,3)18-20(33)26-22(35)17-24-30(6)19-21(34-9)27(37)29(4,5)23(30)11-12-31(24,7)32(26,8)14-16-33;1-10-12-33-16-14-28(2,3)19-21(33)26-23(35)18-25-30(6)20-22(34-9)27(36)29(4,5)24(30)11-13-31(25,7)32(26,8)15-17-33/h4*19-20,23-26,36H,10-18H2,1-8H3;20-21,24-26H,10-19H2,1-8H3/t4*20-,23-,24+,25?,26-,30-,31+,32+,33-;21-,24-,25+,26-,30-,31+,32+,33+/m00000/s1
InChIKeyBSAXATAPYRAHHI-YGIDXCLYSA-N
MW2522.80 g/mol
LogP38.08
Rot. Bonds10

About tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione

tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione (PubChem CID 157444411) has the molecular formula C165H245N5O14 and a molecular weight of 2522.80 g/mol. Its IUPAC name is tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione.

Molecular Properties

Compound Nametetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
PubChem CID157444411
Molecular FormulaC165H245N5O14
Molecular Weight2522.80 g/mol
Exact Mass2520.86
IUPAC Nametetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/4C33H49NO3.C33H49NO2/c4*1-10-25(36)33-15-13-28(2,3)18-20(33)26-22(35)17-24-30(6)19-21(34-9)27(37)29(4,5)23(30)11-12-31(24,7)32(26,8)14-16-33;1-10-12-33-16-14-28(2,3)19-21(33)26-23(35)18-25-30(6)20-22(34-9)27(36)29(4,5)24(30)11-13-31(25,7)32(26,8)15-17-33/h4*19-20,23-26,36H,10-18H2,1-8H3;20-21,24-26H,10-19H2,1-8H3/t4*20-,23-,24+,25?,26-,30-,31+,32+,33-;21-,24-,25+,26-,30-,31+,32+,33+/m00000/s1
InChIKeyBSAXATAPYRAHHI-YGIDXCLYSA-N
XLogP38.08
TPSA273.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002522.80
LogP ≤ 538.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione with MolForge

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Related Compounds

bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 167625609
(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-butyl-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 58456527
(6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 58456548
(4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 147072186
(4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 70964050
(4aS,6aR,6aR,6bR,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylic acid
CID 123806204
N-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]-2,2,2-trifluoroacetamide
CID 59203276
(4aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(2-chloro-1-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 170092390
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 160620027
(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-(2-cyanoethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 163447301
(4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium
CID 58456564
1-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]-3-methylurea;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbonyl azide
CID 158565316

Frequently Asked Questions

What is the IUPAC name of tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?
The IUPAC name of tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione (CID 157444411) is tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione.
What is the SMILES notation for tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?
The canonical SMILES for tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione is [C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?
The InChIKey is BSAXATAPYRAHHI-YGIDXCLYSA-N. The full InChI is InChI=1S/4C33H49NO3.C33H49NO2/c4*1-10-25(36)33-15-13-28(2,3)18-20(33)26-22(35)17-24-30(6)19-21(34-9)27(37)29(4,5)23(30)11-12-31(24,7)32(26,8)14-16-33;1-10-12-33-16-14-28(2,3)19-21(33)26-23(35)18-25-30(6)20-22(34-9)27(36)29(4,5)24(30)11-13-31(25,7)32(26,8)15-17-33/h4*19-20,23-26,36H,10-18H2,1-8H3;20-21,24-26H,10-19H2,1-8H3/t4*20-,23-,24+,25?,26-,30-,31+,32+,33-;21-,24-,25+,26-,30-,31+,32+,33+/m00000/s1.
What are the key properties of tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?
tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione has a molecular weight of 2522.80 g/mol, XLogP of 38.08, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione is sourced from PubChem (CID 157444411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).