[(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C27H40O7 — CID 101377902

IUPAC[(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C27H40O7/c1-14(28)21-9-10-22-20-8-7-18-13-19(32-15(2)29)11-12-26(18,5)23(20)24(33-16(3)30)25(27(21,22)6)34-17(4)31/h18-25H,7-13H2,1-6H3/t18?,19-,20-,21+,22-,23+,24-,25-,26-,27+/m0/s1
InChIKeyJHZCNZUEHYYXMC-CJGBAEAYSA-N
MW476.61 g/mol
LogP4.25
Rot. Bonds4

About [(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 101377902) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is [(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID101377902
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name[(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C27H40O7/c1-14(28)21-9-10-22-20-8-7-18-13-19(32-15(2)29)11-12-26(18,5)23(20)24(33-16(3)30)25(27(21,22)6)34-17(4)31/h18-25H,7-13H2,1-6H3/t18?,19-,20-,21+,22-,23+,24-,25-,26-,27+/m0/s1
InChIKeyJHZCNZUEHYYXMC-CJGBAEAYSA-N
XLogP4.25
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255
[(5S,15S)-17-acetyl-12,15-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 45044014
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090
(13,17-diacetyl-12-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123194995
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154127885
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944035
[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154331293
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-11-(2-bromopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromopropanoate
CID 22810347
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53252335
[2-[(3R,5S,8R,9S,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029952
[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99571723

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 101377902) is [(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is JHZCNZUEHYYXMC-CJGBAEAYSA-N. The full InChI is InChI=1S/C27H40O7/c1-14(28)21-9-10-22-20-8-7-18-13-19(32-15(2)29)11-12-26(18,5)23(20)24(33-16(3)30)25(27(21,22)6)34-17(4)31/h18-25H,7-13H2,1-6H3/t18?,19-,20-,21+,22-,23+,24-,25-,26-,27+/m0/s1.
What are the key properties of [(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 476.61 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10S,11S,12R,13S,14S,17S)-17-acetyl-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 101377902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).