(3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene

C30H50 — CID 162927285

IUPAC(3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene
SMILESCC(C)[C@H]1CC[C@H]2[C@]1(C)CC[C@]1(C)C3=CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h11,20-22,24-25H,9-10,12-19H2,1-8H3/t21-,22+,24-,25+,27-,28-,29-,30+/m1/s1
InChIKeyNYHSEYGDWZMIEZ-GCKZLQSBSA-N
MW410.73 g/mol
LogP9.05
Rot. Bonds1

About (3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene

(3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene (PubChem CID 162927285) has the molecular formula C30H50 and a molecular weight of 410.73 g/mol. Its IUPAC name is (3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene.

Molecular Properties

Compound Name(3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene
PubChem CID162927285
Molecular FormulaC30H50
Molecular Weight410.73 g/mol
Exact Mass410.39
IUPAC Name(3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene
SMILESCC(C)[C@H]1CC[C@H]2[C@]1(C)CC[C@]1(C)C3=CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h11,20-22,24-25H,9-10,12-19H2,1-8H3/t21-,22+,24-,25+,27-,28-,29-,30+/m1/s1
InChIKeyNYHSEYGDWZMIEZ-GCKZLQSBSA-N
XLogP9.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene with MolForge

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Related Compounds

(17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
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CID 42608300
(3R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162962580
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CID 146158285
(3R,3aR,5aR,5bS,6R,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-6-ol
CID 162880653
[(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 71307340
(2S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 15756452
(8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
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(9R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 173249101
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(3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 15940334

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene?
The IUPAC name of (3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene (CID 162927285) is (3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene.
What is the SMILES notation for (3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene?
The canonical SMILES for (3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene is CC(C)[C@H]1CC[C@H]2[C@]1(C)CC[C@]1(C)C3=CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene?
The InChIKey is NYHSEYGDWZMIEZ-GCKZLQSBSA-N. The full InChI is InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h11,20-22,24-25H,9-10,12-19H2,1-8H3/t21-,22+,24-,25+,27-,28-,29-,30+/m1/s1.
What are the key properties of (3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene?
(3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene has a molecular weight of 410.73 g/mol, XLogP of 9.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene is sourced from PubChem (CID 162927285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).