[(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

C32H42O10 — CID 163184214

IUPAC[(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
SMILESCO[C@H]1[C@@H](OC(=O)C=C(C)C)[C@@]2(C)C3=CC(=O)[C@@H](C4=CC(O)OC4O)[C@]3(C)[C@@H](O)[C@@H](O)[C@@H]2[C@@]2(C)C(=O)C=CC(C)(C)[C@H]12
InChIInChI=1S/C32H42O10/c1-14(2)11-19(35)41-27-23(40-8)25-29(3,4)10-9-18(34)32(25,7)24-22(37)26(38)30(5)17(31(24,27)6)13-16(33)21(30)15-12-20(36)42-28(15)39/h9-13,20-28,36-39H,1-8H3/t20?,21-,22+,23-,24+,25+,26+,27-,28?,30-,31+,32-/m1/s1
InChIKeyVLJSCGXPWWMGGI-RVAJXEQPSA-N
MW586.68 g/mol
LogP1.76
Rot. Bonds4

About [(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

[(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 (PubChem CID 163184214) has the molecular formula C32H42O10 and a molecular weight of 586.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163184214
Molecular FormulaC32H42O10
Molecular Weight586.68 g/mol
Exact Mass586.28
IUPAC Name[(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
SMILESCO[C@H]1[C@@H](OC(=O)C=C(C)C)[C@@]2(C)C3=CC(=O)[C@@H](C4=CC(O)OC4O)[C@]3(C)[C@@H](O)[C@@H](O)[C@@H]2[C@@]2(C)C(=O)C=CC(C)(C)[C@H]12
InChIInChI=1S/C32H42O10/c1-14(2)11-19(35)41-27-23(40-8)25-29(3,4)10-9-18(34)32(25,7)24-22(37)26(38)30(5)17(31(24,27)6)13-16(33)21(30)15-12-20(36)42-28(15)39/h9-13,20-28,36-39H,1-8H3/t20?,21-,22+,23-,24+,25+,26+,27-,28?,30-,31+,32-/m1/s1
InChIKeyVLJSCGXPWWMGGI-RVAJXEQPSA-N
XLogP1.76
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.68
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H]1[C@@H](OC(=O)C=C(C)C)[C@@]2(C)C3=CC(=O)[C@@H](C4=CC(O)OC4O)[C@]3(C)[C@@H](O)[C@@H](O)[C@@H]2[C@@]2(C)C(=O)C=CC(C)(C)[C@H]12.
What is the InChIKey of [(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?
The InChIKey is VLJSCGXPWWMGGI-RVAJXEQPSA-N. The full InChI is InChI=1S/C32H42O10/c1-14(2)11-19(35)41-27-23(40-8)25-29(3,4)10-9-18(34)32(25,7)24-22(37)26(38)30(5)17(31(24,27)6)13-16(33)21(30)15-12-20(36)42-28(15)39/h9-13,20-28,36-39H,1-8H3/t20?,21-,22+,23-,24+,25+,26+,27-,28?,30-,31+,32-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 586.68 g/mol, XLogP of 1.76, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163184214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).