(3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol

C27H38O3 — CID 56955309

IUPAC(3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
SMILESC[C@]12CC[C@@H](O)C[C@@H]1C[C@H](OCc1ccccc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CO1
InChIInChI=1S/C27H38O3/c1-25-11-8-20(28)14-19(25)15-23(29-16-18-6-4-3-5-7-18)24-21(25)9-12-26(2)22(24)10-13-27(26)17-30-27/h3-7,19-24,28H,8-17H2,1-2H3/t19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1
InChIKeyCDBFPAYYTGGOCC-HPBYYPRXSA-N
MW410.60 g/mol
LogP5.35
Rot. Bonds3

About (3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol

(3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol (PubChem CID 56955309) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is (3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol.

Molecular Properties

Compound Name(3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
PubChem CID56955309
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name(3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
SMILESC[C@]12CC[C@@H](O)C[C@@H]1C[C@H](OCc1ccccc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CO1
InChIInChI=1S/C27H38O3/c1-25-11-8-20(28)14-19(25)15-23(29-16-18-6-4-3-5-7-18)24-21(25)9-12-26(2)22(24)10-13-27(26)17-30-27/h3-7,19-24,28H,8-17H2,1-2H3/t19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1
InChIKeyCDBFPAYYTGGOCC-HPBYYPRXSA-N
XLogP5.35
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol?
The IUPAC name of (3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol (CID 56955309) is (3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol.
What is the SMILES notation for (3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol?
The canonical SMILES for (3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol is C[C@]12CC[C@@H](O)C[C@@H]1C[C@H](OCc1ccccc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CO1.
What is the InChIKey of (3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol?
The InChIKey is CDBFPAYYTGGOCC-HPBYYPRXSA-N. The full InChI is InChI=1S/C27H38O3/c1-25-11-8-20(28)14-19(25)15-23(29-16-18-6-4-3-5-7-18)24-21(25)9-12-26(2)22(24)10-13-27(26)17-30-27/h3-7,19-24,28H,8-17H2,1-2H3/t19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1.
What are the key properties of (3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol?
(3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol has a molecular weight of 410.60 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-7-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol is sourced from PubChem (CID 56955309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).