(5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol

C29H50O2 — CID 144689283

IUPAC(5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
SMILESCC1C2CCC3(C)C(CCC4C5CC(C)(C)CC5(CO)CC[C@]43C)C2(C)CCC1(C)O
InChIInChI=1S/C29H50O2/c1-19-20-10-11-27(6)23(25(20,4)12-14-28(19,7)31)9-8-21-22-16-24(2,3)17-29(22,18-30)15-13-26(21,27)5/h19-23,30-31H,8-18H2,1-7H3/t19?,20?,21?,22?,23?,25?,26-,27?,28?,29?/m1/s1
InChIKeyQQQQOVKSAWAQLS-HEOPSDDTSA-N
MW430.72 g/mol
LogP6.83
Rot. Bonds1

About (5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol

(5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol (PubChem CID 144689283) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol.

Molecular Properties

Compound Name(5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
PubChem CID144689283
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name(5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
SMILESCC1C2CCC3(C)C(CCC4C5CC(C)(C)CC5(CO)CC[C@]43C)C2(C)CCC1(C)O
InChIInChI=1S/C29H50O2/c1-19-20-10-11-27(6)23(25(20,4)12-14-28(19,7)31)9-8-21-22-16-24(2,3)17-29(22,18-30)15-13-26(21,27)5/h19-23,30-31H,8-18H2,1-7H3/t19?,20?,21?,22?,23?,25?,26-,27?,28?,29?/m1/s1
InChIKeyQQQQOVKSAWAQLS-HEOPSDDTSA-N
XLogP6.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol with MolForge

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Related Compounds

4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,10-diol
CID 162866112
(6bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 143880884
(6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol
CID 91269020
(5aR,8R,9S,11aS)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 148748333
[(5aR,13bR)-5a,5b,8,11a-tetramethyl-9-nitroso-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methanol;ethane
CID 144524682
(3aS,5aR,5bR,8R,9S,11aS)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(2S)-2-methyloxiran-2-yl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 89225011
[(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6aR,6bR,8aR,11S,12S,12aS,14aR,14bR)-11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
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[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methanol
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CID 163521963
2-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid
CID 54017010
(1R,3aS,5aR,5bR,7aS,10R,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-ol
CID 102412834
(4aS,6aR,6aR,6bR,12aR,14aR,14bR)-10,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 22807284

Frequently Asked Questions

What is the IUPAC name of (5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol?
The IUPAC name of (5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol (CID 144689283) is (5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol.
What is the SMILES notation for (5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol?
The canonical SMILES for (5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol is CC1C2CCC3(C)C(CCC4C5CC(C)(C)CC5(CO)CC[C@]43C)C2(C)CCC1(C)O.
What is the InChIKey of (5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol?
The InChIKey is QQQQOVKSAWAQLS-HEOPSDDTSA-N. The full InChI is InChI=1S/C29H50O2/c1-19-20-10-11-27(6)23(25(20,4)12-14-28(19,7)31)9-8-21-22-16-24(2,3)17-29(22,18-30)15-13-26(21,27)5/h19-23,30-31H,8-18H2,1-7H3/t19?,20?,21?,22?,23?,25?,26-,27?,28?,29?/m1/s1.
What are the key properties of (5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol?
(5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol has a molecular weight of 430.72 g/mol, XLogP of 6.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 144689283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).