(5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one

C31H44O4 — CID 56838491

IUPAC(5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one
SMILESCOC(C)(C)/C=C1/C=C([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1
InChIInChI=1S/C31H44O4/c1-27(2,34-8)18-19-17-20(26(33)35-19)21-11-15-31(7)23-9-10-24-28(3,4)25(32)13-14-29(24,5)22(23)12-16-30(21,31)6/h9,17-18,21-22,24H,10-16H2,1-8H3/b19-18-/t21-,22-,24-,29+,30-,31+/m0/s1
InChIKeyFTFFMPMXQQDSQO-SHQRBJGESA-N
MW480.69 g/mol
LogP6.95
Rot. Bonds3

About (5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one

(5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one (PubChem CID 56838491) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is (5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one.

Molecular Properties

Compound Name(5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one
PubChem CID56838491
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name(5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one
SMILESCOC(C)(C)/C=C1/C=C([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1
InChIInChI=1S/C31H44O4/c1-27(2,34-8)18-19-17-20(26(33)35-19)21-11-15-31(7)23-9-10-24-28(3,4)25(32)13-14-29(24,5)22(23)12-16-30(21,31)6/h9,17-18,21-22,24H,10-16H2,1-8H3/b19-18-/t21-,22-,24-,29+,30-,31+/m0/s1
InChIKeyFTFFMPMXQQDSQO-SHQRBJGESA-N
XLogP6.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one with MolForge

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Related Compounds

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CID 15863809
[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] hexanoate
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Acetic acid (10R,13S,17S)-10,13,17-trimethyl-2-methylene-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester
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dimethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a,10-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one?
The IUPAC name of (5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one (CID 56838491) is (5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one.
What is the SMILES notation for (5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one?
The canonical SMILES for (5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one is COC(C)(C)/C=C1/C=C([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1.
What is the InChIKey of (5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one?
The InChIKey is FTFFMPMXQQDSQO-SHQRBJGESA-N. The full InChI is InChI=1S/C31H44O4/c1-27(2,34-8)18-19-17-20(26(33)35-19)21-11-15-31(7)23-9-10-24-28(3,4)25(32)13-14-29(24,5)22(23)12-16-30(21,31)6/h9,17-18,21-22,24H,10-16H2,1-8H3/b19-18-/t21-,22-,24-,29+,30-,31+/m0/s1.
What are the key properties of (5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one?
(5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one has a molecular weight of 480.69 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one is sourced from PubChem (CID 56838491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).