[(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate

C30H40O6 — CID 163005214

IUPAC[(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate
SMILESC[C@H](OC(=O)C=Cc1ccccc1)[C@@H]1CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
InChIInChI=1S/C30H40O6/c1-19(36-26(33)10-9-20-7-5-4-6-8-20)23-13-16-30(35)28(23,3)25(32)18-24-27(2)14-12-22(31)17-21(27)11-15-29(24,30)34/h4-11,19,22-25,31-32,34-35H,12-18H2,1-3H3/t19-,22-,23-,24+,25+,27-,28-,29-,30+/m0/s1
InChIKeyBPTWUMQKPBIGJX-OJRWLFTQSA-N
MW496.64 g/mol
LogP3.77
Rot. Bonds4

About [(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate

[(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate (PubChem CID 163005214) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is [(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate
PubChem CID163005214
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Name[(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate
SMILESC[C@H](OC(=O)C=Cc1ccccc1)[C@@H]1CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
InChIInChI=1S/C30H40O6/c1-19(36-26(33)10-9-20-7-5-4-6-8-20)23-13-16-30(35)28(23,3)25(32)18-24-27(2)14-12-22(31)17-21(27)11-15-29(24,30)34/h4-11,19,22-25,31-32,34-35H,12-18H2,1-3H3/t19-,22-,23-,24+,25+,27-,28-,29-,30+/m0/s1
InChIKeyBPTWUMQKPBIGJX-OJRWLFTQSA-N
XLogP3.77
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(8S,9R,10R,13R,14S,17R)-3,8,14,17-tetrahydroxy-10,13-dimethyl-17-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 102595330
[(3S,8S,9R,10R,13R,14R,17S)-17-(1-acetyloxyethyl)-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-phenylprop-2-enoate
CID 10007849
[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate
CID 163070856
[(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)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
CID 11145125
1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 5319041
[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-11-acetyloxy-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 14034172
[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] 3-methylbutanoate
CID 102165349
[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 25208349
[17-acetyl-8,14-dihydroxy-3-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
CID 74429334
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]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-phenylprop-2-enoate
CID 70697800
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate?
The IUPAC name of [(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate (CID 163005214) is [(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate?
The canonical SMILES for [(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate is C[C@H](OC(=O)C=Cc1ccccc1)[C@@H]1CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O.
What is the InChIKey of [(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate?
The InChIKey is BPTWUMQKPBIGJX-OJRWLFTQSA-N. The full InChI is InChI=1S/C30H40O6/c1-19(36-26(33)10-9-20-7-5-4-6-8-20)23-13-16-30(35)28(23,3)25(32)18-24-27(2)14-12-22(31)17-21(27)11-15-29(24,30)34/h4-11,19,22-25,31-32,34-35H,12-18H2,1-3H3/t19-,22-,23-,24+,25+,27-,28-,29-,30+/m0/s1.
What are the key properties of [(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate?
[(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate has a molecular weight of 496.64 g/mol, XLogP of 3.77, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 163005214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).