methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate

C30H38O4 — CID 123259454

IUPACmethyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate
SMILESCOC(=O)CCC1CC(OC)C2(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C12
InChIInChI=1S/C30H38O4/c1-30-16-15-25-24-13-11-23(34-19-20-7-5-4-6-8-20)17-21(24)9-12-26(25)29(30)22(18-27(30)32-2)10-14-28(31)33-3/h4-8,11,13,17,22,25-27,29H,9-10,12,14-16,18-19H2,1-3H3
InChIKeyYXSAQXGRQUBRPH-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.32
Rot. Bonds7

About methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate

methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate (PubChem CID 123259454) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate
PubChem CID123259454
Molecular FormulaC30H38O4
Molecular Weight462.63 g/mol
Exact Mass462.28
IUPAC Namemethyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate
SMILESCOC(=O)CCC1CC(OC)C2(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C12
InChIInChI=1S/C30H38O4/c1-30-16-15-25-24-13-11-23(34-19-20-7-5-4-6-8-20)17-21(24)9-12-26(25)29(30)22(18-27(30)32-2)10-14-28(31)33-3/h4-8,11,13,17,22,25-27,29H,9-10,12,14-16,18-19H2,1-3H3
InChIKeyYXSAQXGRQUBRPH-UHFFFAOYSA-N
XLogP6.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate with MolForge

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Related Compounds

(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
[13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 123622634
(17-methoxy-13-methyl-15-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 144765122
ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 144765105
4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 143047695
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
(13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(dimethylamino)acetate
CID 123736879
ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
CID 66624083
methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate
CID 66859249
2-[(13S,15R,17S)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 175048599
4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butanoic acid
CID 140560703

Frequently Asked Questions

What is the IUPAC name of methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate?
The IUPAC name of 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) is methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate.
What is the SMILES notation for methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate?
The canonical SMILES for methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate is COC(=O)CCC1CC(OC)C2(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C12.
What is the InChIKey of methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate?
The InChIKey is YXSAQXGRQUBRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O4/c1-30-16-15-25-24-13-11-23(34-19-20-7-5-4-6-8-20)17-21(24)9-12-26(25)29(30)22(18-27(30)32-2)10-14-28(31)33-3/h4-8,11,13,17,22,25-27,29H,9-10,12,14-16,18-19H2,1-3H3.
What are the key properties of methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate?
methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate has a molecular weight of 462.63 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate is sourced from PubChem (CID 123259454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).