methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate

C24H34O4 — CID 126714199

IUPACmethyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate
SMILESCOC(=O)CCCC1C[C@H](O)[C@@]2(C)CCC3c4ccc(OC)cc4CCC3C12
InChIInChI=1S/C24H34O4/c1-24-12-11-19-18-10-8-17(27-2)13-15(18)7-9-20(19)23(24)16(14-21(24)25)5-4-6-22(26)28-3/h8,10,13,16,19-21,23,25H,4-7,9,11-12,14H2,1-3H3/t16?,19?,20?,21-,23?,24+/m0/s1
InChIKeyABMHTNQNCRBSKA-OKJXKELUSA-N
MW386.53 g/mol
LogP4.48
Rot. Bonds5

About methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate

methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate (PubChem CID 126714199) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate
PubChem CID126714199
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Namemethyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate
SMILESCOC(=O)CCCC1C[C@H](O)[C@@]2(C)CCC3c4ccc(OC)cc4CCC3C12
InChIInChI=1S/C24H34O4/c1-24-12-11-19-18-10-8-17(27-2)13-15(18)7-9-20(19)23(24)16(14-21(24)25)5-4-6-22(26)28-3/h8,10,13,16,19-21,23,25H,4-7,9,11-12,14H2,1-3H3/t16?,19?,20?,21-,23?,24+/m0/s1
InChIKeyABMHTNQNCRBSKA-OKJXKELUSA-N
XLogP4.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate with MolForge

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Related Compounds

[(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate
CID 151622472
(3R)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 70991557
(1R,2R,3R,5R,6R,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 14339044
methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate
CID 123259454
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide
CID 10392116
propan-2-yl 6-[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanoate
CID 66623821
N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide
CID 10458007
methyl (2S,4aS,10aR)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 134841061
methyl (1S,2S,4aS,10aS)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 11893400
methyl (1R,2S,4aS,10aS)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 7279709

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate?
The IUPAC name of methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate (CID 126714199) is methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate.
What is the SMILES notation for methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate?
The canonical SMILES for methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate is COC(=O)CCCC1C[C@H](O)[C@@]2(C)CCC3c4ccc(OC)cc4CCC3C12.
What is the InChIKey of methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate?
The InChIKey is ABMHTNQNCRBSKA-OKJXKELUSA-N. The full InChI is InChI=1S/C24H34O4/c1-24-12-11-19-18-10-8-17(27-2)13-15(18)7-9-20(19)23(24)16(14-21(24)25)5-4-6-22(26)28-3/h8,10,13,16,19-21,23,25H,4-7,9,11-12,14H2,1-3H3/t16?,19?,20?,21-,23?,24+/m0/s1.
What are the key properties of methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate?
methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate has a molecular weight of 386.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]butanoate is sourced from PubChem (CID 126714199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).