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

C27H40O7 — CID 162820329

IUPAC[(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
SMILESCC[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C27H40O7/c1-7-18-22(31)12-21-17-8-9-20-24(33-15(3)29)25(34-16(4)30)23(32-14(2)28)13-27(20,6)19(17)10-11-26(18,21)5/h17-21,23-25H,7-13H2,1-6H3/t17-,18-,19-,20+,21+,23-,24-,25-,26+,27-/m1/s1
InChIKeyPLZPNDBFLGCZTJ-FMIAYOFASA-N
MW476.61 g/mol
LogP4.25
Rot. Bonds4

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

[(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate (PubChem CID 162820329) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is [(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
PubChem CID162820329
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name[(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
SMILESCC[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C27H40O7/c1-7-18-22(31)12-21-17-8-9-20-24(33-15(3)29)25(34-16(4)30)23(32-14(2)28)13-27(20,6)19(17)10-11-26(18,21)5/h17-21,23-25H,7-13H2,1-6H3/t17-,18-,19-,20+,21+,23-,24-,25-,26+,27-/m1/s1
InChIKeyPLZPNDBFLGCZTJ-FMIAYOFASA-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 [(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate with MolForge

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Related Compounds

[(2S,3R,5R,8R,9R,10S,13R,14S,17S)-2-acetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162820766
(2R,3R,4R,5S,8R,9R,10R,13S,14R,17R)-17-ethyl-2,3,4-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 163100814
17-ethyl-2,3,4-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 45360372
(3S,4S,5S,8R,9S,10R,13S,14S,17R)-17-ethyl-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 162961569
17-ethyl-3-hydroxy-2-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 162902169
[(3S,5R,8R,9S,10R,13S,14R,17R)-3-acetyloxy-17-ethyl-13-methyl-2,16-dioxo-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 162820400
(3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione
CID 10806504
methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate
CID 162853643
[(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 118580237
[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-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 99573683
(1R,2S,5S,6R,9R,10R,13S,15R,16S)-6-ethyl-15,16-dihydroxy-5-methyl-17-oxapentacyclo[14.2.1.01,13.02,10.05,9]nonadecan-7-one
CID 51693344
[(10R,13S,17S)-4,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163656768

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate (CID 162820329) is [(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate is CC[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@]4(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of [(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The InChIKey is PLZPNDBFLGCZTJ-FMIAYOFASA-N. The full InChI is InChI=1S/C27H40O7/c1-7-18-22(31)12-21-17-8-9-20-24(33-15(3)29)25(34-16(4)30)23(32-14(2)28)13-27(20,6)19(17)10-11-26(18,21)5/h17-21,23-25H,7-13H2,1-6H3/t17-,18-,19-,20+,21+,23-,24-,25-,26+,27-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
[(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-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 [(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate is sourced from PubChem (CID 162820329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).