methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate

C33H48O6 — CID 10370065

IUPACmethyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate
SMILESCOC(=O)C1(CCCCCCCOC2CCCCO2)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C33H48O6/c1-32-18-16-26-25-15-13-24(36-2)21-23(25)12-14-27(26)28(32)22-33(30(32)34,31(35)37-3)17-8-5-4-6-9-19-38-29-11-7-10-20-39-29/h13,15,21,26-29H,4-12,14,16-20,22H2,1-3H3/t26-,27-,28+,29?,32+,33?/m1/s1
InChIKeyVBVLPXJDELAJDB-JRQLEJSSSA-N
MW540.74 g/mol
LogP6.77
Rot. Bonds11

About methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate

methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate (PubChem CID 10370065) has the molecular formula C33H48O6 and a molecular weight of 540.74 g/mol. Its IUPAC name is methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate.

Molecular Properties

Compound Namemethyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate
PubChem CID10370065
Molecular FormulaC33H48O6
Molecular Weight540.74 g/mol
Exact Mass540.35
IUPAC Namemethyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate
SMILESCOC(=O)C1(CCCCCCCOC2CCCCO2)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C33H48O6/c1-32-18-16-26-25-15-13-24(36-2)21-23(25)12-14-27(26)28(32)22-33(30(32)34,31(35)37-3)17-8-5-4-6-9-19-38-29-11-7-10-20-39-29/h13,15,21,26-29H,4-12,14,16-20,22H2,1-3H3/t26-,27-,28+,29?,32+,33?/m1/s1
InChIKeyVBVLPXJDELAJDB-JRQLEJSSSA-N
XLogP6.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate with MolForge

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Related Compounds

(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 11585850
(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[10-(oxan-2-yloxy)decyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 11513474
methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate
CID 10842308
methyl (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 91156967
(13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 53380947
[(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate
CID 15677081
dimagnesium;4-bromobutan-1-ol;2-(4-bromobutoxy)oxane;bis(2-butoxyoxane);(8R,9S,13S,14S,15R)-15-(4-hydroxybutyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-15-[4-(oxan-2-yloxy)butyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid;oxolane;dibromide
CID 160868882
2-[4-[[(8R,9S,13S,14S,17S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]oxane
CID 126713283
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
(4aR,4bR,10bS,12aS)-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[1,2-h]isothiochromen-1-one
CID 165366984

Frequently Asked Questions

What is the IUPAC name of methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate?
The IUPAC name of methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate (CID 10370065) is methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate.
What is the SMILES notation for methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate?
The canonical SMILES for methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate is COC(=O)C1(CCCCCCCOC2CCCCO2)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate?
The InChIKey is VBVLPXJDELAJDB-JRQLEJSSSA-N. The full InChI is InChI=1S/C33H48O6/c1-32-18-16-26-25-15-13-24(36-2)21-23(25)12-14-27(26)28(32)22-33(30(32)34,31(35)37-3)17-8-5-4-6-9-19-38-29-11-7-10-20-39-29/h13,15,21,26-29H,4-12,14,16-20,22H2,1-3H3/t26-,27-,28+,29?,32+,33?/m1/s1.
What are the key properties of methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate?
methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate has a molecular weight of 540.74 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,9S,13S,14S)-3-methoxy-13-methyl-16-[7-(oxan-2-yloxy)heptyl]-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16-carboxylate is sourced from PubChem (CID 10370065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).