methyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate

C23H38O3 — CID 142566710

IUPACmethyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H]1CCC2C3CCCC[C@H](O)CC[C@H](C)C3=CC[C@@]21C
InChIInChI=1S/C23H38O3/c1-15-9-10-17(24)7-5-6-8-19-18(15)13-14-23(3)20(11-12-21(19)23)16(2)22(25)26-4/h13,15-17,19-21,24H,5-12,14H2,1-4H3/t15-,16-,17-,19?,20+,21?,23+/m0/s1
InChIKeyTZTZHALKQQRTHH-PVKGENPSSA-N
MW362.55 g/mol
LogP5.13
Rot. Bonds2

About methyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate

methyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate (PubChem CID 142566710) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate
PubChem CID142566710
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Namemethyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H]1CCC2C3CCCC[C@H](O)CC[C@H](C)C3=CC[C@@]21C
InChIInChI=1S/C23H38O3/c1-15-9-10-17(24)7-5-6-8-19-18(15)13-14-23(3)20(11-12-21(19)23)16(2)22(25)26-4/h13,15-17,19-21,24H,5-12,14H2,1-4H3/t15-,16-,17-,19?,20+,21?,23+/m0/s1
InChIKeyTZTZHALKQQRTHH-PVKGENPSSA-N
XLogP5.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118085170
methyl (4S)-4-[(3R,5R,8R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124898971
methyl (2R)-2-[(3S,5S,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 125031623
methyl 2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoate
CID 3401652
methyl (2S)-2-[(3R,5S,6S,8S,9S,10S,13S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 140925255
methyl (2S)-2-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 146651708
methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 56992432
methyl (2S)-2-[(3R,5R,8S,9S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 125031592
methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate
CID 10352658
methyl (2S)-2-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 124913902
2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanamide
CID 18598148
methyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 67753379

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate (CID 142566710) is methyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate is COC(=O)[C@@H](C)[C@H]1CCC2C3CCCC[C@H](O)CC[C@H](C)C3=CC[C@@]21C.
What is the InChIKey of methyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate?
The InChIKey is TZTZHALKQQRTHH-PVKGENPSSA-N. The full InChI is InChI=1S/C23H38O3/c1-15-9-10-17(24)7-5-6-8-19-18(15)13-14-23(3)20(11-12-21(19)23)16(2)22(25)26-4/h13,15-17,19-21,24H,5-12,14H2,1-4H3/t15-,16-,17-,19?,20+,21?,23+/m0/s1.
What are the key properties of methyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate?
methyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate has a molecular weight of 362.55 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,5S,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadec-1(17)-enyl]propanoate is sourced from PubChem (CID 142566710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).