[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate

C35H50O12 — CID 125124747

IUPAC[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](O/C=C2/C[C@@]3(C)[C@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@@H]4CC[C@]3(C)O)CC2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H50O12/c1-18(36)42-17-28-29(44-19(2)37)30(45-20(3)38)31(46-21(4)39)32(47-28)43-16-22-15-33(5)23(14-27(22)40)8-9-24-25(33)10-12-34(6)26(24)11-13-35(34,7)41/h16,23-26,28-32,41H,8-15,17H2,1-7H3/b22-16-/t23-,24+,25-,26-,28+,29+,30-,31+,32+,33+,34-,35+/m1/s1
InChIKeyHPSADZWJURTZBP-SELYYGKXSA-N
MW662.77 g/mol
LogP3.94
Rot. Bonds7

About [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate (PubChem CID 125124747) has the molecular formula C35H50O12 and a molecular weight of 662.77 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate
PubChem CID125124747
Molecular FormulaC35H50O12
Molecular Weight662.77 g/mol
Exact Mass662.33
IUPAC Name[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](O/C=C2/C[C@@]3(C)[C@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@@H]4CC[C@]3(C)O)CC2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H50O12/c1-18(36)42-17-28-29(44-19(2)37)30(45-20(3)38)31(46-21(4)39)32(47-28)43-16-22-15-33(5)23(14-27(22)40)8-9-24-25(33)10-12-34(6)26(24)11-13-35(34,7)41/h16,23-26,28-32,41H,8-15,17H2,1-7H3/b22-16-/t23-,24+,25-,26-,28+,29+,30-,31+,32+,33+,34-,35+/m1/s1
InChIKeyHPSADZWJURTZBP-SELYYGKXSA-N
XLogP3.94
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

(2Z,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99575088
[(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 90472007
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate
CID 10372590
17-hydroxy-2-(methoxymethyl)-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4537907
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-ethynoxyoxan-2-yl]methyl acetate
CID 102362931

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate (CID 125124747) is [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](O/C=C2/C[C@@]3(C)[C@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@@H]4CC[C@]3(C)O)CC2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate?
The InChIKey is HPSADZWJURTZBP-SELYYGKXSA-N. The full InChI is InChI=1S/C35H50O12/c1-18(36)42-17-28-29(44-19(2)37)30(45-20(3)38)31(46-21(4)39)32(47-28)43-16-22-15-33(5)23(14-27(22)40)8-9-24-25(33)10-12-34(6)26(24)11-13-35(34,7)41/h16,23-26,28-32,41H,8-15,17H2,1-7H3/b22-16-/t23-,24+,25-,26-,28+,29+,30-,31+,32+,33+,34-,35+/m1/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate?
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 662.77 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 125124747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).