(3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C30H50O5 — CID 44607275

IUPAC(3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC=C(C)[C@@H](O)[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)[C@]4(C)CO)[C@]3(C)CC[C@]12C
InChIInChI=1S/C30H50O5/c1-17(2)25(35)22(32)14-18(3)19-10-11-30(7)26-23(33)15-21-20(8-9-24(34)28(21,5)16-31)27(26,4)12-13-29(19,30)6/h15,18-20,22-26,31-35H,1,8-14,16H2,2-7H3/t18-,19-,20-,22-,23+,24+,25-,26-,27+,28-,29-,30+/m1/s1
InChIKeyLJWAEAIXBCCHLR-ITWKNSBQSA-N
MW490.73 g/mol
LogP4.22
Rot. Bonds6

About (3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

(3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 44607275) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is (3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID44607275
Molecular FormulaC30H50O5
Molecular Weight490.73 g/mol
Exact Mass490.37
IUPAC Name(3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC=C(C)[C@@H](O)[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)[C@]4(C)CO)[C@]3(C)CC[C@]12C
InChIInChI=1S/C30H50O5/c1-17(2)25(35)22(32)14-18(3)19-10-11-30(7)26-23(33)15-21-20(8-9-24(34)28(21,5)16-31)27(26,4)12-13-29(19,30)6/h15,18-20,22-26,31-35H,1,8-14,16H2,2-7H3/t18-,19-,20-,22-,23+,24+,25-,26-,27+,28-,29-,30+/m1/s1
InChIKeyLJWAEAIXBCCHLR-ITWKNSBQSA-N
XLogP4.22
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.73
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol with MolForge

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Related Compounds

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CID 222284
Androstenediol
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Methandriol
CID 229021
4-Androstenediol
CID 136297
Campesterol
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7-Dehydrocholesterol
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25-Hydroxycholesterol
CID 65094
Desmosterol
CID 439577
7Alpha-Hydroxycholesterol
CID 107722

Frequently Asked Questions

What is the IUPAC name of (3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 44607275) is (3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is C=C(C)[C@@H](O)[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)[C@]4(C)CO)[C@]3(C)CC[C@]12C.
What is the InChIKey of (3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is LJWAEAIXBCCHLR-ITWKNSBQSA-N. The full InChI is InChI=1S/C30H50O5/c1-17(2)25(35)22(32)14-18(3)19-10-11-30(7)26-23(33)15-21-20(8-9-24(34)28(21,5)16-31)27(26,4)12-13-29(19,30)6/h15,18-20,22-26,31-35H,1,8-14,16H2,2-7H3/t18-,19-,20-,22-,23+,24+,25-,26-,27+,28-,29-,30+/m1/s1.
What are the key properties of (3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
(3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 490.73 g/mol, XLogP of 4.22, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 44607275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).