methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate

C31H54O4Si — CID 140971570

IUPACmethyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate
SMILESCOC(=O)C[C@@]12C=CC[C@H]1[C@@H]1[C@@H](OC)CC3C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C31H54O4Si/c1-20(2)36(21(3)4,22(5)6)35-24-12-15-30(7)23(17-24)18-27(33-8)29-25(30)13-16-31(19-28(32)34-9)14-10-11-26(29)31/h10,14,20-27,29H,11-13,15-19H2,1-9H3/t23?,24-,25-,26-,27-,29+,30-,31-/m0/s1
InChIKeyUAAGJMYHXHTZFS-IJIJXWPCSA-N
MW518.86 g/mol
LogP7.92
Rot. Bonds8

About methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate

methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate (PubChem CID 140971570) has the molecular formula C31H54O4Si and a molecular weight of 518.86 g/mol. Its IUPAC name is methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate
PubChem CID140971570
Molecular FormulaC31H54O4Si
Molecular Weight518.86 g/mol
Exact Mass518.38
IUPAC Namemethyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate
SMILESCOC(=O)C[C@@]12C=CC[C@H]1[C@@H]1[C@@H](OC)CC3C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C31H54O4Si/c1-20(2)36(21(3)4,22(5)6)35-24-12-15-30(7)23(17-24)18-27(33-8)29-25(30)13-16-31(19-28(32)34-9)14-10-11-26(29)31/h10,14,20-27,29H,11-13,15-19H2,1-9H3/t23?,24-,25-,26-,27-,29+,30-,31-/m0/s1
InChIKeyUAAGJMYHXHTZFS-IJIJXWPCSA-N
XLogP7.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.86
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate with MolForge

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Related Compounds

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methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate
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ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate?
The IUPAC name of methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate (CID 140971570) is methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate?
The canonical SMILES for methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate is COC(=O)C[C@@]12C=CC[C@H]1[C@@H]1[C@@H](OC)CC3C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate?
The InChIKey is UAAGJMYHXHTZFS-IJIJXWPCSA-N. The full InChI is InChI=1S/C31H54O4Si/c1-20(2)36(21(3)4,22(5)6)35-24-12-15-30(7)23(17-24)18-27(33-8)29-25(30)13-16-31(19-28(32)34-9)14-10-11-26(29)31/h10,14,20-27,29H,11-13,15-19H2,1-9H3/t23?,24-,25-,26-,27-,29+,30-,31-/m0/s1.
What are the key properties of methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate?
methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate has a molecular weight of 518.86 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate is sourced from PubChem (CID 140971570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).