(3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H38O2 — CID 69412372

IUPAC(3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](Cc1cccc(O)c1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3
InChIInChI=1S/C28H38O2/c1-18(15-19-5-4-6-21(29)16-19)24-9-10-25-23-8-7-20-17-22(30)11-13-27(20,2)26(23)12-14-28(24,25)3/h4-6,10,16,18,20,22,24,29-30H,7-9,11-15,17H2,1-3H3/t18-,20+,22+,24-,27+,28-/m1/s1
InChIKeyYAICHHJYROTLTA-ZTVHSIQNSA-N
MW406.61 g/mol
LogP6.57
Rot. Bonds3

About (3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 69412372) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is (3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID69412372
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name(3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](Cc1cccc(O)c1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3
InChIInChI=1S/C28H38O2/c1-18(15-19-5-4-6-21(29)16-19)24-9-10-25-23-8-7-20-17-22(30)11-13-27(20,2)26(23)12-14-28(24,25)3/h4-6,10,16,18,20,22,24,29-30H,7-9,11-15,17H2,1-3H3/t18-,20+,22+,24-,27+,28-/m1/s1
InChIKeyYAICHHJYROTLTA-ZTVHSIQNSA-N
XLogP6.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 69412372) is (3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](Cc1cccc(O)c1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3.
What is the InChIKey of (3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is YAICHHJYROTLTA-ZTVHSIQNSA-N. The full InChI is InChI=1S/C28H38O2/c1-18(15-19-5-4-6-21(29)16-19)24-9-10-25-23-8-7-20-17-22(30)11-13-27(20,2)26(23)12-14-28(24,25)3/h4-6,10,16,18,20,22,24,29-30H,7-9,11-15,17H2,1-3H3/t18-,20+,22+,24-,27+,28-/m1/s1.
What are the key properties of (3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 406.61 g/mol, XLogP of 6.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 69412372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).