[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

C28H42O7 — CID 71594233

IUPAC[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
SMILESCC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)CC1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
InChIInChI=1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3/b17-13+/t20-,21?,22+,24-,25+,26+,27-,28+/m0/s1
InChIKeyVWLXIXALPNYWFH-XSHAZQCKSA-N
MW490.64 g/mol
LogP2.98
Rot. Bonds4

About [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (PubChem CID 71594233) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate.

Molecular Properties

Compound Name[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
PubChem CID71594233
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Name[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
SMILESCC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)CC1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
InChIInChI=1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3/b17-13+/t20-,21?,22+,24-,25+,26+,27-,28+/m0/s1
InChIKeyVWLXIXALPNYWFH-XSHAZQCKSA-N
XLogP2.98
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate with MolForge

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Related Compounds

[(3R,8R,9R,10R,12R,13S,14S,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
CID 163002473
[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-(2-cyano-3-methylbut-2-enoyl)oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
CID 86573160
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
CID 162916623
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
CID 66573231
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
CID 70694012
[(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
CID 5315749
[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-10,13-dimethyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
CID 71477350
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-12-[(E)-3,4-dimethylpent-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] 5-bromopyridine-2-carboxylate
CID 70683536
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
CID 171319935
[17-acetyl-8,14,17-trihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3,4-dimethylpent-2-enoate
CID 162915841
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate
CID 162975256
[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3-[(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
CID 71595493

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?
The IUPAC name of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (CID 71594233) is [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate.
What is the SMILES notation for [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?
The canonical SMILES for [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate is CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)CC1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O.
What is the InChIKey of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?
The InChIKey is VWLXIXALPNYWFH-XSHAZQCKSA-N. The full InChI is InChI=1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3/b17-13+/t20-,21?,22+,24-,25+,26+,27-,28+/m0/s1.
What are the key properties of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?
[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate has a molecular weight of 490.64 g/mol, XLogP of 2.98, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 71594233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).