[(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate

C30H40O7 — CID 162918093

IUPAC[(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1C=C2[C@@H](O)C=CC(=O)[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)CC[C@H]3[C@H]12
InChIInChI=1S/C30H40O7/c1-15-12-24(37-28(35)18(15)14-31)16(2)19-6-7-20-27-21(10-11-29(19,20)4)30(5)22(13-25(27)36-17(3)32)23(33)8-9-26(30)34/h8-9,13,16,19-21,23-25,27,31,33H,6-7,10-12,14H2,1-5H3/t16-,19+,20-,21-,23-,24+,25-,27-,29+,30+/m0/s1
InChIKeyISDIDRTWSUTXKX-RZSGOVMHSA-N
MW512.64 g/mol
LogP3.68
Rot. Bonds4

About [(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate

[(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 162918093) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is [(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID162918093
Molecular FormulaC30H40O7
Molecular Weight512.64 g/mol
Exact Mass512.28
IUPAC Name[(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1C=C2[C@@H](O)C=CC(=O)[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)CC[C@H]3[C@H]12
InChIInChI=1S/C30H40O7/c1-15-12-24(37-28(35)18(15)14-31)16(2)19-6-7-20-27-21(10-11-29(19,20)4)30(5)22(13-25(27)36-17(3)32)23(33)8-9-26(30)34/h8-9,13,16,19-21,23-25,27,31,33H,6-7,10-12,14H2,1-5H3/t16-,19+,20-,21-,23-,24+,25-,27-,29+,30+/m0/s1
InChIKeyISDIDRTWSUTXKX-RZSGOVMHSA-N
XLogP3.68
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Related Compounds

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Withalongolide A
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[(E)-5-(2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate
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[(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of [(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 162918093) is [(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate is CC(=O)O[C@H]1C=C2[C@@H](O)C=CC(=O)[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)CC[C@H]3[C@H]12.
What is the InChIKey of [(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is ISDIDRTWSUTXKX-RZSGOVMHSA-N. The full InChI is InChI=1S/C30H40O7/c1-15-12-24(37-28(35)18(15)14-31)16(2)19-6-7-20-27-21(10-11-29(19,20)4)30(5)22(13-25(27)36-17(3)32)23(33)8-9-26(30)34/h8-9,13,16,19-21,23-25,27,31,33H,6-7,10-12,14H2,1-5H3/t16-,19+,20-,21-,23-,24+,25-,27-,29+,30+/m0/s1.
What are the key properties of [(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
[(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 512.64 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 162918093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).