(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

C29H48O3 — CID 89225011

IUPAC(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
SMILESC[C@@H]1C2CC[C@]3(C)C(CCC4C5C([C@@]6(C)CO6)CC[C@]5(CO)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C29H48O3/c1-18-19-8-12-27(4)23(25(19,2)11-10-22(18)31)7-6-20-24-21(28(5)17-32-28)9-13-29(24,16-30)15-14-26(20,27)3/h18-24,30-31H,6-17H2,1-5H3/t18-,19?,20?,21?,22+,23?,24?,25+,26-,27-,28-,29-/m1/s1
InChIKeyACKRCXSNWYUGRR-VCSYFUFXSA-N
MW444.70 g/mol
LogP5.82
Rot. Bonds2

About (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

(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 (PubChem CID 89225011) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89225011
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(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
SMILESC[C@@H]1C2CC[C@]3(C)C(CCC4C5C([C@@]6(C)CO6)CC[C@]5(CO)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C29H48O3/c1-18-19-8-12-27(4)23(25(19,2)11-10-22(18)31)7-6-20-24-21(28(5)17-32-28)9-13-29(24,16-30)15-14-26(20,27)3/h18-24,30-31H,6-17H2,1-5H3/t18-,19?,20?,21?,22+,23?,24?,25+,26-,27-,28-,29-/m1/s1
InChIKeyACKRCXSNWYUGRR-VCSYFUFXSA-N
XLogP5.82
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol
CID 163521963
(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
[(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 89312955
(5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 126542425
(1R,5aR,9S)-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-9-ol
CID 89259356
(1S,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-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-9-ol
CID 162952654
(1R,3aR,5aS,5bR,7aS,9S,11aR,11bS,13aS,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-9-ol
CID 162952653
(1R,3aS,5aR,5bR,7aR,9S,11bR,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-9-ol
CID 163566762
(1R,3aS,5aR,5bR,7aR,9R,11aR,11bS,13aR,13bS)-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-9-ol
CID 11875922
(1R,3aS,5aR,5bR,7aR,9S,11aS,11bS,13aS,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-9-ol
CID 162952662
3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 14733607
[(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
CID 163021634

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C2CC[C@]3(C)C(CCC4C5C([C@@]6(C)CO6)CC[C@]5(CO)CC[C@]43C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is ACKRCXSNWYUGRR-VCSYFUFXSA-N. The full InChI is InChI=1S/C29H48O3/c1-18-19-8-12-27(4)23(25(19,2)11-10-22(18)31)7-6-20-24-21(28(5)17-32-28)9-13-29(24,16-30)15-14-26(20,27)3/h18-24,30-31H,6-17H2,1-5H3/t18-,19?,20?,21?,22+,23?,24?,25+,26-,27-,28-,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.70 g/mol, XLogP of 5.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89225011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).