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

C30H52O4Si — CID 140971564

IUPACmethyl 2-[(3S,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-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]1CCC3C[C@@H](OO[Si](C(C)C)(C(C)C)C(C)C)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C30H52O4Si/c1-20(2)35(21(3)4,22(5)6)34-33-24-13-16-29(7)23(18-24)11-12-25-26(29)14-17-30(19-28(31)32-8)15-9-10-27(25)30/h9,15,20-27H,10-14,16-19H2,1-8H3/t23?,24-,25+,26-,27-,29-,30-/m0/s1
InChIKeyQUMUDOUCIAGACR-SUHKCPDXSA-N
MW504.83 g/mol
LogP8.23
Rot. Bonds8

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

methyl 2-[(3S,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate (PubChem CID 140971564) has the molecular formula C30H52O4Si and a molecular weight of 504.83 g/mol. Its IUPAC name is methyl 2-[(3S,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-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,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate
PubChem CID140971564
Molecular FormulaC30H52O4Si
Molecular Weight504.83 g/mol
Exact Mass504.36
IUPAC Namemethyl 2-[(3S,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-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]1CCC3C[C@@H](OO[Si](C(C)C)(C(C)C)C(C)C)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C30H52O4Si/c1-20(2)35(21(3)4,22(5)6)34-33-24-13-16-29(7)23(18-24)11-12-25-26(29)14-17-30(19-28(31)32-8)15-9-10-27(25)30/h9,15,20-27H,10-14,16-19H2,1-8H3/t23?,24-,25+,26-,27-,29-,30-/m0/s1
InChIKeyQUMUDOUCIAGACR-SUHKCPDXSA-N
XLogP8.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.83
LogP ≤ 58.23
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 2-[(3S,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-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,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate (CID 140971564) is methyl 2-[(3S,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-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,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-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,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-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]1CCC3C[C@@H](OO[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,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate?
The InChIKey is QUMUDOUCIAGACR-SUHKCPDXSA-N. The full InChI is InChI=1S/C30H52O4Si/c1-20(2)35(21(3)4,22(5)6)34-33-24-13-16-29(7)23(18-24)11-12-25-26(29)14-17-30(19-28(31)32-8)15-9-10-27(25)30/h9,15,20-27H,10-14,16-19H2,1-8H3/t23?,24-,25+,26-,27-,29-,30-/m0/s1.
What are the key properties of methyl 2-[(3S,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate?
methyl 2-[(3S,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-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 504.83 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,8R,9S,10S,13S,14S)-10-methyl-3-tri(propan-2-yl)silylperoxy-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 140971564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).