(3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol

C30H46O — CID 52931396

IUPAC(3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C1[C@@H](O)CC[C@]2(C)C3=CC[C@@]4(C)C(=CC[C@@H]4[C@H](C)CCC(CC)C(C)C)C3=CC[C@@H]12
InChIInChI=1S/C30H46O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,14-15,19-20,22,24-25,28,31H,5,8-10,12-13,16-18H2,1-4,6-7H3/t20-,22?,24-,25+,28+,29-,30+/m1/s1
InChIKeyGCDLGQKWZFXBSJ-GWIKCVFFSA-N
MW422.70 g/mol
LogP8.03
Rot. Bonds6

About (3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol

(3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 52931396) has the molecular formula C30H46O and a molecular weight of 422.70 g/mol. Its IUPAC name is (3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol
PubChem CID52931396
Molecular FormulaC30H46O
Molecular Weight422.70 g/mol
Exact Mass422.35
IUPAC Name(3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C1[C@@H](O)CC[C@]2(C)C3=CC[C@@]4(C)C(=CC[C@@H]4[C@H](C)CCC(CC)C(C)C)C3=CC[C@@H]12
InChIInChI=1S/C30H46O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,14-15,19-20,22,24-25,28,31H,5,8-10,12-13,16-18H2,1-4,6-7H3/t20-,22?,24-,25+,28+,29-,30+/m1/s1
InChIKeyGCDLGQKWZFXBSJ-GWIKCVFFSA-N
XLogP8.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol (CID 52931396) is (3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol is C=C1[C@@H](O)CC[C@]2(C)C3=CC[C@@]4(C)C(=CC[C@@H]4[C@H](C)CCC(CC)C(C)C)C3=CC[C@@H]12.
What is the InChIKey of (3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is GCDLGQKWZFXBSJ-GWIKCVFFSA-N. The full InChI is InChI=1S/C30H46O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,14-15,19-20,22,24-25,28,31H,5,8-10,12-13,16-18H2,1-4,6-7H3/t20-,22?,24-,25+,28+,29-,30+/m1/s1.
What are the key properties of (3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol?
(3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 422.70 g/mol, XLogP of 8.03, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 52931396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).