methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C26H40O4 — CID 167224148

IUPACmethyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC=C1C(=O)C2C(CC[C@@]3(C)C2CCC3[C@H](C)CCC(=O)OC)[C@@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C26H40O4/c1-15(6-9-22(28)30-5)18-7-8-19-23-20(11-13-25(18,19)3)26(4)12-10-17(27)14-21(26)16(2)24(23)29/h15,17-21,23,27H,2,6-14H2,1,3-5H3/t15-,17-,18?,19?,20?,21?,23?,25-,26-/m1/s1
InChIKeyXAFFHMVYOSIVJW-IPNPLUOVSA-N
MW416.60 g/mol
LogP4.94
Rot. Bonds4

About methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 167224148) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID167224148
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Namemethyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC=C1C(=O)C2C(CC[C@@]3(C)C2CCC3[C@H](C)CCC(=O)OC)[C@@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C26H40O4/c1-15(6-9-22(28)30-5)18-7-8-19-23-20(11-13-25(18,19)3)26(4)12-10-17(27)14-21(26)16(2)24(23)29/h15,17-21,23,27H,2,6-14H2,1,3-5H3/t15-,17-,18?,19?,20?,21?,23?,25-,26-/m1/s1
InChIKeyXAFFHMVYOSIVJW-IPNPLUOVSA-N
XLogP4.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4R)-4-[(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 167344834
methyl (4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 14237015
methyl (4R)-4-(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)pentanoate
CID 144967382
methyl 4-[(3R,5S,8R,9S,10S,13R,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]pentanoate
CID 138656276
methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 11327989
methyl 4-(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)pentanoate
CID 73078162
methyl (4S)-4-[(3S,5S,6S,8R,9R,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11897851
methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 140840956
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-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]pentanoate
CID 126640718
methyl (4R)-4-[(8R,9S,10S,13R,14S)-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]pentanoate
CID 58463084
methyl (4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-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]pentanoate
CID 14445280
methyl (4R)-4-[(5R,6Z,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170113341

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 167224148) is methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C=C1C(=O)C2C(CC[C@@]3(C)C2CCC3[C@H](C)CCC(=O)OC)[C@@]2(C)CC[C@@H](O)CC12.
What is the InChIKey of methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is XAFFHMVYOSIVJW-IPNPLUOVSA-N. The full InChI is InChI=1S/C26H40O4/c1-15(6-9-22(28)30-5)18-7-8-19-23-20(11-13-25(18,19)3)26(4)12-10-17(27)14-21(26)16(2)24(23)29/h15,17-21,23,27H,2,6-14H2,1,3-5H3/t15-,17-,18?,19?,20?,21?,23?,25-,26-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 416.60 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 167224148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).