(3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

C28H38O5 — CID 99728197

IUPAC(3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCOc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cc2c1OCO2
InChIInChI=1S/C28H38O5/c1-27-8-6-19(29)14-18(27)4-5-20-21(27)7-9-28(2)22(20)13-17(26(28)30)10-16-11-23(31-3)25-24(12-16)32-15-33-25/h10-12,18-22,26,29-30H,4-9,13-15H2,1-3H3/b17-10+/t18-,19+,20-,21+,22+,26-,27+,28+/m1/s1
InChIKeyOENMPHULXSOBTB-BQCLQPSBSA-N
MW454.61 g/mol
LogP5.18
Rot. Bonds2

About (3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 99728197) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID99728197
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCOc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cc2c1OCO2
InChIInChI=1S/C28H38O5/c1-27-8-6-19(29)14-18(27)4-5-20-21(27)7-9-28(2)22(20)13-17(26(28)30)10-16-11-23(31-3)25-24(12-16)32-15-33-25/h10-12,18-22,26,29-30H,4-9,13-15H2,1-3H3/b17-10+/t18-,19+,20-,21+,22+,26-,27+,28+/m1/s1
InChIKeyOENMPHULXSOBTB-BQCLQPSBSA-N
XLogP5.18
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(16E)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 42647861
(3S,5S,8S,9R,10S,13R,14R,16Z,17R)-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897247
(3R,5R,8R,9S,10S,13S,14S,16E,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 99567090
(3S,5S,8S,9R,10S,13R,14R,16Z,17R)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897280
(3S,5S,8S,9R,10S,13R,14R,16Z,17S)-16-[(2,3-dichlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124903024
(5R,8R,9S,10S,13S,14S,16E,17R)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567164
(3S,5S,8S,9R,10S,13S,14R,16E,17R)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124902949
(16E)-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6210867
(3S,8R,9R,10R,13S,14R,16E)-3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124903332
3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71835399
(3R,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 99601545
16-benzylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 4508399

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 99728197) is (3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cc2c1OCO2.
What is the InChIKey of (3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is OENMPHULXSOBTB-BQCLQPSBSA-N. The full InChI is InChI=1S/C28H38O5/c1-27-8-6-19(29)14-18(27)4-5-20-21(27)7-9-28(2)22(20)13-17(26(28)30)10-16-11-23(31-3)25-24(12-16)32-15-33-25/h10-12,18-22,26,29-30H,4-9,13-15H2,1-3H3/b17-10+/t18-,19+,20-,21+,22+,26-,27+,28+/m1/s1.
What are the key properties of (3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 454.61 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 99728197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).