[(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate

C32H42O7 — CID 10840125

IUPAC[(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate
SMILESCOC1C=C([C@@H]2CC=C3[C@]4(C)[C@H](OC(=O)C=C(C)C)[C@H](O)C5C(C)(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]32C)C(=O)O1
InChIInChI=1S/C32H42O7/c1-17(2)15-23(34)38-27-25(35)26-29(3,4)22(33)12-14-31(26,6)21-11-13-30(5)19(9-10-20(30)32(21,27)7)18-16-24(37-8)39-28(18)36/h10,12,14-16,19,21,24-27,35H,9,11,13H2,1-8H3/t19-,21+,24?,25+,26?,27+,30-,31+,32-/m0/s1
InChIKeyBDOVEZSKAKIKOT-QFMMJPITSA-N
MW538.68 g/mol
LogP4.85
Rot. Bonds4

About [(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate

[(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate (PubChem CID 10840125) has the molecular formula C32H42O7 and a molecular weight of 538.68 g/mol. Its IUPAC name is [(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate
PubChem CID10840125
Molecular FormulaC32H42O7
Molecular Weight538.68 g/mol
Exact Mass538.29
IUPAC Name[(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate
SMILESCOC1C=C([C@@H]2CC=C3[C@]4(C)[C@H](OC(=O)C=C(C)C)[C@H](O)C5C(C)(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]32C)C(=O)O1
InChIInChI=1S/C32H42O7/c1-17(2)15-23(34)38-27-25(35)26-29(3,4)22(33)12-14-31(26,6)21-11-13-30(5)19(9-10-20(30)32(21,27)7)18-16-24(37-8)39-28(18)36/h10,12,14-16,19,21,24-27,35H,9,11,13H2,1-8H3/t19-,21+,24?,25+,26?,27+,30-,31+,32-/m0/s1
InChIKeyBDOVEZSKAKIKOT-QFMMJPITSA-N
XLogP4.85
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate with MolForge

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Related Compounds

[7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 162848880
(2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 163032189
(5S,6R,7S,8R,9R,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162852054
[(5S,7R,8R,9R,10R,13R,17R)-17-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162904585
[(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 162880289
[17-(5-hydroxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 163003553
[(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
CID 101093810
[(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate
CID 162861926
[(5S,6R,7S,8R,9S,10R,11S,12R,13S,17R)-17-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-11,12-dihydroxy-6-methoxy-4,4,8,10,13-pentamethyl-1,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate
CID 163184214
[17-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-11,12-dihydroxy-6-methoxy-4,4,8,10,13-pentamethyl-1,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate
CID 85302768
17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 163042348
[(5R,7R,8R,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 102196213

Frequently Asked Questions

What is the IUPAC name of [(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate?
The IUPAC name of [(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate (CID 10840125) is [(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate is COC1C=C([C@@H]2CC=C3[C@]4(C)[C@H](OC(=O)C=C(C)C)[C@H](O)C5C(C)(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]32C)C(=O)O1.
What is the InChIKey of [(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate?
The InChIKey is BDOVEZSKAKIKOT-QFMMJPITSA-N. The full InChI is InChI=1S/C32H42O7/c1-17(2)15-23(34)38-27-25(35)26-29(3,4)22(33)12-14-31(26,6)21-11-13-30(5)19(9-10-20(30)32(21,27)7)18-16-24(37-8)39-28(18)36/h10,12,14-16,19,21,24-27,35H,9,11,13H2,1-8H3/t19-,21+,24?,25+,26?,27+,30-,31+,32-/m0/s1.
What are the key properties of [(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate?
[(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate has a molecular weight of 538.68 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 10840125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).