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

C25H36O7 — CID 125030712

IUPAC[(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@@H]3[C@H](C[C@H](OC(C)=O)[C@H]4CC(=O)CC[C@]34C)[C@@H]1C[C@@H](OC(C)=O)C2
InChIInChI=1S/C25H36O7/c1-14(26)30-13-25-8-6-20-19(21(25)10-18(12-25)31-15(2)27)11-23(32-16(3)28)22-9-17(29)5-7-24(20,22)4/h18-23H,5-13H2,1-4H3/t18-,19+,20-,21+,22-,23+,24-,25-/m1/s1
InChIKeyIHYPOAFAUZNFQR-WLSGSUDNSA-N
MW448.56 g/mol
LogP3.61
Rot. Bonds4

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

[(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate (PubChem CID 125030712) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate.

Molecular Properties

Compound Name[(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
PubChem CID125030712
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name[(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@@H]3[C@H](C[C@H](OC(C)=O)[C@H]4CC(=O)CC[C@]34C)[C@@H]1C[C@@H](OC(C)=O)C2
InChIInChI=1S/C25H36O7/c1-14(26)30-13-25-8-6-20-19(21(25)10-18(12-25)31-15(2)27)11-23(32-16(3)28)22-9-17(29)5-7-24(20,22)4/h18-23H,5-13H2,1-4H3/t18-,19+,20-,21+,22-,23+,24-,25-/m1/s1
InChIKeyIHYPOAFAUZNFQR-WLSGSUDNSA-N
XLogP3.61
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(5S,6S,8R,9S,10R,13S,14S,16S)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 99573623
[2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355376
[(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate
CID 23267105
(6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 71337782
[(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate
CID 145403386
[(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
CID 59429270
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-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 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-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 99574650
(5S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154369286
[(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
[(3R,5S,6S,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-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 88748253
[(5R,6R,11R)-17-acetyl-11-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] benzoate
CID 71102013

Frequently Asked Questions

What is the IUPAC name of [(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The IUPAC name of [(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate (CID 125030712) is [(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate.
What is the SMILES notation for [(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The canonical SMILES for [(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate is CC(=O)OC[C@]12CC[C@@H]3[C@H](C[C@H](OC(C)=O)[C@H]4CC(=O)CC[C@]34C)[C@@H]1C[C@@H](OC(C)=O)C2.
What is the InChIKey of [(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The InChIKey is IHYPOAFAUZNFQR-WLSGSUDNSA-N. The full InChI is InChI=1S/C25H36O7/c1-14(26)30-13-25-8-6-20-19(21(25)10-18(12-25)31-15(2)27)11-23(32-16(3)28)22-9-17(29)5-7-24(20,22)4/h18-23H,5-13H2,1-4H3/t18-,19+,20-,21+,22-,23+,24-,25-/m1/s1.
What are the key properties of [(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
[(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate has a molecular weight of 448.56 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S,8S,9R,10R,13S,14S,16R)-6,16-diacetyloxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate is sourced from PubChem (CID 125030712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).