methyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate

C32H50O5 — CID 46872007

IUPACmethyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate
SMILESC=C(C[C@H](O)[C@@H](C(=O)OC)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C32H50O5/c1-18(2)19(3)17-27(34)29(30(35)36-8)26-12-11-24-22-9-10-23-20(4)28(37-21(5)33)14-16-31(23,6)25(22)13-15-32(24,26)7/h9,18,20,23-29,34H,3,10-17H2,1-2,4-8H3/t20-,23-,24-,25-,26+,27-,28-,29-,31-,32-/m0/s1
InChIKeyLGOZEEJUMRRAEC-JEBSDAADSA-N
MW514.75 g/mol
LogP6.50
Rot. Bonds7

About methyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate

methyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate (PubChem CID 46872007) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate
PubChem CID46872007
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Namemethyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate
SMILESC=C(C[C@H](O)[C@@H](C(=O)OC)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C32H50O5/c1-18(2)19(3)17-27(34)29(30(35)36-8)26-12-11-24-22-9-10-23-20(4)28(37-21(5)33)14-16-31(23,6)25(22)13-15-32(24,26)7/h9,18,20,23-29,34H,3,10-17H2,1-2,4-8H3/t20-,23-,24-,25-,26+,27-,28-,29-,31-,32-/m0/s1
InChIKeyLGOZEEJUMRRAEC-JEBSDAADSA-N
XLogP6.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate with MolForge

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Related Compounds

[(4S,5S)-4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427310
[(4S,5S)-17-[(E)-5,6-dimethylhept-4-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427309
[(3S,4S,5S,9S,10R,13S,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162972676
[(3S,4S,5R,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162972677
[17-(5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadec-11-enoate
CID 162908150
(3S,4S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68830185
(3S,4S,10S,13R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157009890
17-(5,6-dimethylhept-5-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 77201494
(3S,4S,5S,9R,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11875939
(3S,4S,10S,13R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 5281933
[(3R,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035383
[(3R,5R,9S,10R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035378

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate?
The IUPAC name of methyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate (CID 46872007) is methyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate.
What is the SMILES notation for methyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate?
The canonical SMILES for methyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate is C=C(C[C@H](O)[C@@H](C(=O)OC)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of methyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate?
The InChIKey is LGOZEEJUMRRAEC-JEBSDAADSA-N. The full InChI is InChI=1S/C32H50O5/c1-18(2)19(3)17-27(34)29(30(35)36-8)26-12-11-24-22-9-10-23-20(4)28(37-21(5)33)14-16-31(23,6)25(22)13-15-32(24,26)7/h9,18,20,23-29,34H,3,10-17H2,1-2,4-8H3/t20-,23-,24-,25-,26+,27-,28-,29-,31-,32-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate?
methyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate has a molecular weight of 514.75 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate is sourced from PubChem (CID 46872007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).