5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol

C29H46O2 — CID 163071851

IUPAC5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol
SMILESCC(C)C1CCC2=C1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2O
InChIInChI=1S/C29H46O2/c1-17(2)18-8-9-19-21(30)16-29(7)20(25(18)19)10-11-23-27(5)14-13-24(31)26(3,4)22(27)12-15-28(23,29)6/h10,17-18,21-24,30-31H,8-9,11-16H2,1-7H3
InChIKeyRCQKIAQMJAWKQW-UHFFFAOYSA-N
MW426.69 g/mol
LogP6.67
Rot. Bonds1

About 5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol

5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol (PubChem CID 163071851) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is 5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol.

Molecular Properties

Compound Name5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol
PubChem CID163071851
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol
SMILESCC(C)C1CCC2=C1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2O
InChIInChI=1S/C29H46O2/c1-17(2)18-8-9-19-21(30)16-29(7)20(25(18)19)10-11-23-27(5)14-13-24(31)26(3,4)22(27)12-15-28(23,29)6/h10,17-18,21-24,30-31H,8-9,11-16H2,1-7H3
InChIKeyRCQKIAQMJAWKQW-UHFFFAOYSA-N
XLogP6.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol with MolForge

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Related Compounds

3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-4,9-diol
CID 74941481
(3S,4aR,6aR,6bR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol
CID 10927738
(1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162976443
(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
(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
(3R,3aR,5aS,5bR,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 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
(3S,4aS,6aR,6bS,8aR,9R,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-tetradecahydropicene-3,9-diol
CID 51652145
(3R,4aS,6aR,6bS,8S,8aS,12aS,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
CID 162928195
(3R,4aS,6aR,6bS,8S,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol
CID 162977378
3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 14414409

Frequently Asked Questions

What is the IUPAC name of 5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol?
The IUPAC name of 5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol (CID 163071851) is 5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol.
What is the SMILES notation for 5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol?
The canonical SMILES for 5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol is CC(C)C1CCC2=C1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2O.
What is the InChIKey of 5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol?
The InChIKey is RCQKIAQMJAWKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O2/c1-17(2)18-8-9-19-21(30)16-29(7)20(25(18)19)10-11-23-27(5)14-13-24(31)26(3,4)22(27)12-15-28(23,29)6/h10,17-18,21-24,30-31H,8-9,11-16H2,1-7H3.
What are the key properties of 5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol?
5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol has a molecular weight of 426.69 g/mol, XLogP of 6.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysene-4,9-diol is sourced from PubChem (CID 163071851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).