[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C30H46O5 — CID 163040918

IUPAC[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@](C)(O)CC(=O)[C@H](C)C(C)C)[C@@H]3CC(=O)[C@H]2C1
InChIInChI=1S/C30H46O5/c1-17(2)18(3)26(33)16-30(7,34)27-9-8-22-21-15-25(32)24-14-20(35-19(4)31)10-12-28(24,5)23(21)11-13-29(22,27)6/h11,17-18,20-22,24,27,34H,8-10,12-16H2,1-7H3/t18-,20+,21+,22+,24-,27+,28-,29+,30+/m1/s1
InChIKeyZIVAESIIIQMIHN-IUJJUXBXSA-N
MW486.69 g/mol
LogP5.68
Rot. Bonds6

About [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 163040918) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID163040918
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@](C)(O)CC(=O)[C@H](C)C(C)C)[C@@H]3CC(=O)[C@H]2C1
InChIInChI=1S/C30H46O5/c1-17(2)18(3)26(33)16-30(7,34)27-9-8-22-21-15-25(32)24-14-20(35-19(4)31)10-12-28(24,5)23(21)11-13-29(22,27)6/h11,17-18,20-22,24,27,34H,8-10,12-16H2,1-7H3/t18-,20+,21+,22+,24-,27+,28-,29+,30+/m1/s1
InChIKeyZIVAESIIIQMIHN-IUJJUXBXSA-N
XLogP5.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(2S,5S)-2-[(3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-ethyl-2-hydroxy-6-methylheptan-4-one
CID 14077801
2-[(3S,5S,6S,10S,13S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylheptan-4-one
CID 23426665
(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123443908
methyl (4R)-4-[(3S,5R,8S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 66657128
[(3R,5S,8S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031824
[(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15725468
(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171118637
[(3S,8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101410413
[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 163130120
[6-[4-[5-[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,5-trihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 163130119
[(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypropyl] acetate
CID 7099964
[(3S,6S,10S,13S,17E)-6-acetyloxy-10,13-dimethyl-17-(1-oxopropan-2-ylidene)-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134922818

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 163040918) is [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@](C)(O)CC(=O)[C@H](C)C(C)C)[C@@H]3CC(=O)[C@H]2C1.
What is the InChIKey of [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is ZIVAESIIIQMIHN-IUJJUXBXSA-N. The full InChI is InChI=1S/C30H46O5/c1-17(2)18(3)26(33)16-30(7,34)27-9-8-22-21-15-25(32)24-14-20(35-19(4)31)10-12-28(24,5)23(21)11-13-29(22,27)6/h11,17-18,20-22,24,27,34H,8-10,12-16H2,1-7H3/t18-,20+,21+,22+,24-,27+,28-,29+,30+/m1/s1.
What are the key properties of [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 486.69 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 163040918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).