[(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

C31H48O8 — CID 11620917

IUPAC[(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESC=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]5O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C
InChIInChI=1S/C31H48O8/c1-6-20-8-10-24-23-9-7-21-15-22(39-29-27(35)26(34)28(17(2)37-29)38-19(4)33)11-14-31(21,16-36-18(3)32)25(23)12-13-30(20,24)5/h6,17,20-29,34-35H,1,7-16H2,2-5H3/t17-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30+,31+/m0/s1
InChIKeyZIRCQXRSWINRFQ-VBWNICJHSA-N
MW548.72 g/mol
LogP4.16
Rot. Bonds6

About [(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

[(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 11620917) has the molecular formula C31H48O8 and a molecular weight of 548.72 g/mol. Its IUPAC name is [(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID11620917
Molecular FormulaC31H48O8
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC Name[(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESC=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]5O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C
InChIInChI=1S/C31H48O8/c1-6-20-8-10-24-23-9-7-21-15-22(39-29-27(35)26(34)28(17(2)37-29)38-19(4)33)11-14-31(21,16-36-18(3)32)25(23)12-13-30(20,24)5/h6,17,20-29,34-35H,1,7-16H2,2-5H3/t17-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30+,31+/m0/s1
InChIKeyZIRCQXRSWINRFQ-VBWNICJHSA-N
XLogP4.16
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.72
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (CID 11620917) is [(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]5O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is ZIRCQXRSWINRFQ-VBWNICJHSA-N. The full InChI is InChI=1S/C31H48O8/c1-6-20-8-10-24-23-9-7-21-15-22(39-29-27(35)26(34)28(17(2)37-29)38-19(4)33)11-14-31(21,16-36-18(3)32)25(23)12-13-30(20,24)5/h6,17,20-29,34-35H,1,7-16H2,2-5H3/t17-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30+,31+/m0/s1.
What are the key properties of [(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
[(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 548.72 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 11620917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).