CID 58324040

C45H73O5Si — CID 58324040

IUPAC—
SMILESCO[Si](C)COCCCCCCOC(=O)/C=C/c1ccc(OC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1
InChIInChI=1S/C45H73O5Si/c1-33(2)13-12-14-34(3)40-22-23-41-39-21-18-36-31-38(25-27-44(36,4)42(39)26-28-45(40,41)5)50-37-19-15-35(16-20-37)17-24-43(46)49-30-11-9-8-10-29-48-32-51(7)47-6/h15-17,19-20,24,33-34,36,38-42H,8-14,18,21-23,25-32H2,1-7H3/b24-17+
InChIKeyBLDCLSPTRQHKIG-JJIBRWJFSA-N
MW722.16 g/mol
LogP11.50
Rot. Bonds19

About CID 58324040

CID 58324040 (PubChem CID 58324040) has the molecular formula C45H73O5Si and a molecular weight of 722.16 g/mol.

Molecular Properties

Compound NameCID 58324040
PubChem CID58324040
Molecular FormulaC45H73O5Si
Molecular Weight722.16 g/mol
Exact Mass721.52
IUPAC Name—
SMILESCO[Si](C)COCCCCCCOC(=O)/C=C/c1ccc(OC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1
InChIInChI=1S/C45H73O5Si/c1-33(2)13-12-14-34(3)40-22-23-41-39-21-18-36-31-38(25-27-44(36,4)42(39)26-28-45(40,41)5)50-37-19-15-35(16-20-37)17-24-43(46)49-30-11-9-8-10-29-48-32-51(7)47-6/h15-17,19-20,24,33-34,36,38-42H,8-14,18,21-23,25-32H2,1-7H3/b24-17+
InChIKeyBLDCLSPTRQHKIG-JJIBRWJFSA-N
XLogP11.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.16
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 58805631
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[4-[6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]phenyl]phenoxy]hexanoate
CID 102327710
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[4-[4-[6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]phenyl]phenoxy]octanoate
CID 102327713
4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 58324016
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-aminobenzoate
CID 168664953
8-[4-[3-[4-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 87450237
1-O-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate
CID 102017394
4-[3-[6-[4-[2-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]ethynyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylbutanoate;4-[3-[6-[4-[2-[4-[4-(4-hexoxyphenyl)phenoxy]phenyl]ethynyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4-[3-[6-[4-[(E)-3-[4-[4-(4-hexoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6-[3-methyl-5-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenoxy]hexyl (E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]prop-2-enoate;6-[3-methyl-5-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenoxy]hexyl (E)-3-[4-[4-(4-hexoxyphenyl)phenoxy]phenyl]prop-2-enoate
CID 158586039
4-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine
CID 102380534
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 77498179
[(3S,5S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
CID 174031130
(3S,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 129265240

Frequently Asked Questions

What is the IUPAC name of CID 58324040?
The IUPAC name of CID 58324040 (CID 58324040) is not available.
What is the SMILES notation for CID 58324040?
The canonical SMILES for CID 58324040 is CO[Si](C)COCCCCCCOC(=O)/C=C/c1ccc(OC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1.
What is the InChIKey of CID 58324040?
The InChIKey is BLDCLSPTRQHKIG-JJIBRWJFSA-N. The full InChI is InChI=1S/C45H73O5Si/c1-33(2)13-12-14-34(3)40-22-23-41-39-21-18-36-31-38(25-27-44(36,4)42(39)26-28-45(40,41)5)50-37-19-15-35(16-20-37)17-24-43(46)49-30-11-9-8-10-29-48-32-51(7)47-6/h15-17,19-20,24,33-34,36,38-42H,8-14,18,21-23,25-32H2,1-7H3/b24-17+.
What are the key properties of CID 58324040?
CID 58324040 has a molecular weight of 722.16 g/mol, XLogP of 11.50, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58324040 is sourced from PubChem (CID 58324040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).