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

C26H40O6 — CID 70537145

IUPAC[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCCC(=O)[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C
InChIInChI=1S/C26H40O6/c1-6-22(30)26(32-16(3)28)12-10-20-19-8-7-17-13-18(29)9-11-24(17,4)23(19)21(31-15(2)27)14-25(20,26)5/h17-21,23,29H,6-14H2,1-5H3/t17-,18-,19-,20-,21-,23+,24-,25-,26+/m0/s1
InChIKeyDRBXSURBQVJCHC-YCROMRIISA-N
MW448.60 g/mol
LogP4.21
Rot. Bonds4

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

[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 70537145) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
PubChem CID70537145
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCCC(=O)[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C
InChIInChI=1S/C26H40O6/c1-6-22(30)26(32-16(3)28)12-10-20-19-8-7-17-13-18(29)9-11-24(17,4)23(19)21(31-15(2)27)14-25(20,26)5/h17-21,23,29H,6-14H2,1-5H3/t17-,18-,19-,20-,21-,23+,24-,25-,26+/m0/s1
InChIKeyDRBXSURBQVJCHC-YCROMRIISA-N
XLogP4.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 125033607
[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 67896791
[(3R,5S,8S,9R,10R,11R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 125031493
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate
CID 86736867
[(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 154336258
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] prop-2-enoate
CID 70586511
2-hydroxy-1-[(3R,5S,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134688051
(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
2-hydroxy-1-[(3R,5R,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129449681
[(2S)-2-hydroxy-2-[(3R,5S,8S,9R,10S,11R,13R,14R,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125030810
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-piperidin-1-ylacetate;hydrochloride
CID 70585081
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-piperidin-1-ylacetate;hydrochloride
CID 70585080

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate (CID 70537145) is [(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate is CCC(=O)[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C.
What is the InChIKey of [(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is DRBXSURBQVJCHC-YCROMRIISA-N. The full InChI is InChI=1S/C26H40O6/c1-6-22(30)26(32-16(3)28)12-10-20-19-8-7-17-13-18(29)9-11-24(17,4)23(19)21(31-15(2)27)14-25(20,26)5/h17-21,23,29H,6-14H2,1-5H3/t17-,18-,19-,20-,21-,23+,24-,25-,26+/m0/s1.
What are the key properties of [(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 448.60 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 70537145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).