(5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene

C30H48 — CID 101281086

IUPAC(5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene
SMILESCC(C)C1=C2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC1
InChIInChI=1S/C30H48/c1-20(2)21-11-13-28(6)22(21)12-14-30(8)25(28)10-9-23-24-19-26(3,4)15-16-27(24,5)17-18-29(23,30)7/h9,20,24-25H,10-19H2,1-8H3/t24-,25+,27+,28-,29+,30+/m0/s1
InChIKeyFPECACSKOMQISP-XXAVWSCOSA-N
MW408.71 g/mol
LogP9.12
Rot. Bonds1

About (5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene

(5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene (PubChem CID 101281086) has the molecular formula C30H48 and a molecular weight of 408.71 g/mol. Its IUPAC name is (5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene.

Molecular Properties

Compound Name(5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene
PubChem CID101281086
Molecular FormulaC30H48
Molecular Weight408.71 g/mol
Exact Mass408.38
IUPAC Name(5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene
SMILESCC(C)C1=C2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC1
InChIInChI=1S/C30H48/c1-20(2)21-11-13-28(6)22(21)12-14-30(8)25(28)10-9-23-24-19-26(3,4)15-16-27(24,5)17-18-29(23,30)7/h9,20,24-25H,10-19H2,1-8H3/t24-,25+,27+,28-,29+,30+/m0/s1
InChIKeyFPECACSKOMQISP-XXAVWSCOSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene with MolForge

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Related Compounds

4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one
CID 162906292
(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene
CID 15427754
(4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene
CID 23256690
2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol
CID 162848504
(4aS,6aS,6bR,8aS,12aS,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 154827960
(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 21136261
(4aR,5R,6aR,6bS,8aR,12aS,14aS,14bR)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 162927462
(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5352060
(3S,6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 6708529
(3R,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 163069302
3-[(1S,2S,4aR,4bS,6aR,10aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
CID 90644329
3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
CID 46194872

Frequently Asked Questions

What is the IUPAC name of (5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene?
The IUPAC name of (5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene (CID 101281086) is (5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene.
What is the SMILES notation for (5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene?
The canonical SMILES for (5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene is CC(C)C1=C2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC1.
What is the InChIKey of (5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene?
The InChIKey is FPECACSKOMQISP-XXAVWSCOSA-N. The full InChI is InChI=1S/C30H48/c1-20(2)21-11-13-28(6)22(21)12-14-30(8)25(28)10-9-23-24-19-26(3,4)15-16-27(24,5)17-18-29(23,30)7/h9,20,24-25H,10-19H2,1-8H3/t24-,25+,27+,28-,29+,30+/m0/s1.
What are the key properties of (5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene?
(5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene has a molecular weight of 408.71 g/mol, XLogP of 9.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene is sourced from PubChem (CID 101281086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).