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

C28H42O4 — CID 67739075

IUPAC(3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc([C@]2(O)CC[C@H]3[C@@H]4CCC5C[C@@H](OCCO)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1
InChIInChI=1S/C28H42O4/c1-26-13-10-22(32-17-16-29)18-20(26)6-9-23-24(26)11-14-27(2)25(23)12-15-28(27,30)19-4-7-21(31-3)8-5-19/h4-5,7-8,20,22-25,29-30H,6,9-18H2,1-3H3/t20?,22-,23+,24-,25-,26-,27-,28+/m0/s1
InChIKeyBWSMFMCGUCPZKR-HZFPFZANSA-N
MW442.64 g/mol
LogP5.30
Rot. Bonds5

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

(3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 67739075) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID67739075
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name(3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc([C@]2(O)CC[C@H]3[C@@H]4CCC5C[C@@H](OCCO)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1
InChIInChI=1S/C28H42O4/c1-26-13-10-22(32-17-16-29)18-20(26)6-9-23-24(26)11-14-27(2)25(23)12-15-28(27,30)19-4-7-21(31-3)8-5-19/h4-5,7-8,20,22-25,29-30H,6,9-18H2,1-3H3/t20?,22-,23+,24-,25-,26-,27-,28+/m0/s1
InChIKeyBWSMFMCGUCPZKR-HZFPFZANSA-N
XLogP5.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 67739075) is (3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol is COc1ccc([C@]2(O)CC[C@H]3[C@@H]4CCC5C[C@@H](OCCO)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1.
What is the InChIKey of (3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is BWSMFMCGUCPZKR-HZFPFZANSA-N. The full InChI is InChI=1S/C28H42O4/c1-26-13-10-22(32-17-16-29)18-20(26)6-9-23-24(26)11-14-27(2)25(23)12-15-28(27,30)19-4-7-21(31-3)8-5-19/h4-5,7-8,20,22-25,29-30H,6,9-18H2,1-3H3/t20?,22-,23+,24-,25-,26-,27-,28+/m0/s1.
What are the key properties of (3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 442.64 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13S,14S,17S)-3-(2-hydroxyethoxy)-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 67739075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).