(8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol

C28H36O3 — CID 70136112

IUPAC(8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol
SMILESCc1cc(Cc2cc(O)c3c(c2C)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)cc(C)c1O
InChIInChI=1S/C28H36O3/c1-15-11-18(12-16(2)27(15)31)13-19-14-24(29)26-20(17(19)3)5-6-21-22(26)9-10-28(4)23(21)7-8-25(28)30/h11-12,14,21-23,25,29-31H,5-10,13H2,1-4H3/t21-,22+,23+,25+,28+/m1/s1
InChIKeyHMEFZYYGZOKBIG-XAAZWEAZSA-N
MW420.59 g/mol
LogP5.83
Rot. Bonds2

About (8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol

(8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol (PubChem CID 70136112) has the molecular formula C28H36O3 and a molecular weight of 420.59 g/mol. Its IUPAC name is (8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol
PubChem CID70136112
Molecular FormulaC28H36O3
Molecular Weight420.59 g/mol
Exact Mass420.27
IUPAC Name(8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol
SMILESCc1cc(Cc2cc(O)c3c(c2C)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)cc(C)c1O
InChIInChI=1S/C28H36O3/c1-15-11-18(12-16(2)27(15)31)13-19-14-24(29)26-20(17(19)3)5-6-21-22(26)9-10-28(4)23(21)7-8-25(28)30/h11-12,14,21-23,25,29-31H,5-10,13H2,1-4H3/t21-,22+,23+,25+,28+/m1/s1
InChIKeyHMEFZYYGZOKBIG-XAAZWEAZSA-N
XLogP5.83
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol with MolForge

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Related Compounds

(8R,9S,13S,14S,17R)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70187645
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3,17-triol
CID 22791077
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
CID 1743
(8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 125471500
(8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 90221071
(8S,9S,13S,14R,17S)-2,4-dibromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124541701
(8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid
CID 141107756
(8R,9S,13S,14S,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10592550
(8R,9R,13S,14S,17S)-4-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 92534226
(8S,9S,13S,14S,17S)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70511326
(8S,9R,13S,14S,17R)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 99934954
(13S,17S)-2-(2-hydroxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10425914

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol?
The IUPAC name of (8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol (CID 70136112) is (8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol.
What is the SMILES notation for (8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol?
The canonical SMILES for (8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol is Cc1cc(Cc2cc(O)c3c(c2C)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)cc(C)c1O.
What is the InChIKey of (8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol?
The InChIKey is HMEFZYYGZOKBIG-XAAZWEAZSA-N. The full InChI is InChI=1S/C28H36O3/c1-15-11-18(12-16(2)27(15)31)13-19-14-24(29)26-20(17(19)3)5-6-21-22(26)9-10-28(4)23(21)7-8-25(28)30/h11-12,14,21-23,25,29-31H,5-10,13H2,1-4H3/t21-,22+,23+,25+,28+/m1/s1.
What are the key properties of (8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol?
(8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol has a molecular weight of 420.59 g/mol, XLogP of 5.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,17-diol is sourced from PubChem (CID 70136112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).