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

C32H42O8 — CID 44567003

IUPAC[(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)[C@@]2(C)C1=C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@](C)(O)[C@H]3CC(C)=C(C)C(=O)O3)CC[C@@H]12
InChIInChI=1S/C32H42O8/c1-16-14-27(40-29(36)17(16)2)32(7,37)25-10-8-20-28-21(12-13-30(20,25)5)31(6)22(15-24(28)39-19(4)34)23(38-18(3)33)9-11-26(31)35/h9,11,15,20-21,23-25,27-28,37H,8,10,12-14H2,1-7H3/t20-,21-,23-,24-,25-,27+,28-,30-,31+,32+/m0/s1
InChIKeyHHYOEUJLUNLKAH-FDYAJMLISA-N
MW554.68 g/mol
LogP4.40
Rot. Bonds4

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

[(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate (PubChem CID 44567003) has the molecular formula C32H42O8 and a molecular weight of 554.68 g/mol. Its IUPAC name is [(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate.

Molecular Properties

Compound Name[(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate
PubChem CID44567003
Molecular FormulaC32H42O8
Molecular Weight554.68 g/mol
Exact Mass554.29
IUPAC Name[(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)[C@@]2(C)C1=C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@](C)(O)[C@H]3CC(C)=C(C)C(=O)O3)CC[C@@H]12
InChIInChI=1S/C32H42O8/c1-16-14-27(40-29(36)17(16)2)32(7,37)25-10-8-20-28-21(12-13-30(20,25)5)31(6)22(15-24(28)39-19(4)34)23(38-18(3)33)9-11-26(31)35/h9,11,15,20-21,23-25,27-28,37H,8,10,12-14H2,1-7H3/t20-,21-,23-,24-,25-,27+,28-,30-,31+,32+/m0/s1
InChIKeyHHYOEUJLUNLKAH-FDYAJMLISA-N
XLogP4.40
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

CID 5281316
CID 5281316
CID 5281319
CID 5281319
CID 5281317
CID 5281317
CID 5281315
CID 5281315
CID 5353545
CID 5353545
CID 101883242
CID 101883242
CID 14165733
CID 14165733
CID 15944763
CID 15944763
CID 21607598
CID 21607598
CID 44558935
CID 44558935
CID 44562999
CID 44562999
CID 137490839
CID 137490839

Frequently Asked Questions

What is the IUPAC name of [(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate?
The IUPAC name of [(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate (CID 44567003) is [(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate.
What is the SMILES notation for [(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate?
The canonical SMILES for [(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate is CC(=O)O[C@H]1C=CC(=O)[C@@]2(C)C1=C[C@H](OC(C)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@](C)(O)[C@H]3CC(C)=C(C)C(=O)O3)CC[C@@H]12.
What is the InChIKey of [(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate?
The InChIKey is HHYOEUJLUNLKAH-FDYAJMLISA-N. The full InChI is InChI=1S/C32H42O8/c1-16-14-27(40-29(36)17(16)2)32(7,37)25-10-8-20-28-21(12-13-30(20,25)5)31(6)22(15-24(28)39-19(4)34)23(38-18(3)33)9-11-26(31)35/h9,11,15,20-21,23-25,27-28,37H,8,10,12-14H2,1-7H3/t20-,21-,23-,24-,25-,27+,28-,30-,31+,32+/m0/s1.
What are the key properties of [(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate?
[(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate has a molecular weight of 554.68 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate is sourced from PubChem (CID 44567003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).