(2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate

C42H61NO7Si — CID 67640315

IUPAC(2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate
SMILESC=C1CC2(O)C(O)(c3ccccc31)C1CC(OC(=O)CCc3cccc(NC(=O)OC(C)(C)C)c3O[Si](C(C)C)(C(C)C)C(C)C)C2(C)C1(C)C
InChIInChI=1S/C42H61NO7Si/c1-25(2)51(26(3)4,27(5)6)50-36-29(17-16-20-32(36)43-37(45)49-38(8,9)10)21-22-35(44)48-34-23-33-39(11,12)40(34,13)41(46)24-28(7)30-18-14-15-19-31(30)42(33,41)47/h14-20,25-27,33-34,46-47H,7,21-24H2,1-6,8-13H3,(H,43,45)
InChIKeyKETQJBSEQJXWIO-UHFFFAOYSA-N
MW720.04 g/mol
LogP9.53
Rot. Bonds10

About (2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate

(2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate (PubChem CID 67640315) has the molecular formula C42H61NO7Si and a molecular weight of 720.04 g/mol. Its IUPAC name is (2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate.

Molecular Properties

Compound Name(2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate
PubChem CID67640315
Molecular FormulaC42H61NO7Si
Molecular Weight720.04 g/mol
Exact Mass719.42
IUPAC Name(2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate
SMILESC=C1CC2(O)C(O)(c3ccccc31)C1CC(OC(=O)CCc3cccc(NC(=O)OC(C)(C)C)c3O[Si](C(C)C)(C(C)C)C(C)C)C2(C)C1(C)C
InChIInChI=1S/C42H61NO7Si/c1-25(2)51(26(3)4,27(5)6)50-36-29(17-16-20-32(36)43-37(45)49-38(8,9)10)21-22-35(44)48-34-23-33-39(11,12)40(34,13)41(46)24-28(7)30-18-14-15-19-31(30)42(33,41)47/h14-20,25-27,33-34,46-47H,7,21-24H2,1-6,8-13H3,(H,43,45)
InChIKeyKETQJBSEQJXWIO-UHFFFAOYSA-N
XLogP9.53
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.04
LogP ≤ 59.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate with MolForge

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Related Compounds

(11,16,16-trimethyl-8-methylidene-15-oxapentacyclo[8.4.1.111,14.01,10.02,7]hexadeca-2,4,6-trien-12-yl) 3-[2-tri(propan-2-yl)silyloxyphenyl]propanoate
CID 159599324
tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate
CID 100737817
tert-butyl N-[2-[2-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate
CID 98242136
tert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate
CID 98242135
tert-butyl N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 59237466
tert-butyl N-[3-[(dimethylamino)methyl]-2-hydroxyphenyl]carbamate
CID 24763845
tert-butyl N-[2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]phenyl]carbamate
CID 178195106
tert-butyl N-[3-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]carbamate
CID 167266134
tert-butyl N-[2-(azetidin-2-ylmethyl)phenyl]carbamate
CID 84710803
tert-butyl N-[2-(3-hydroxypropyl)phenyl]carbamate
CID 23021010
tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate
CID 123392247
tert-butyl N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]carbamate
CID 118899189

Frequently Asked Questions

What is the IUPAC name of (2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate?
The IUPAC name of (2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate (CID 67640315) is (2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate.
What is the SMILES notation for (2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate?
The canonical SMILES for (2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate is C=C1CC2(O)C(O)(c3ccccc31)C1CC(OC(=O)CCc3cccc(NC(=O)OC(C)(C)C)c3O[Si](C(C)C)(C(C)C)C(C)C)C2(C)C1(C)C.
What is the InChIKey of (2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate?
The InChIKey is KETQJBSEQJXWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61NO7Si/c1-25(2)51(26(3)4,27(5)6)50-36-29(17-16-20-32(36)43-37(45)49-38(8,9)10)21-22-35(44)48-34-23-33-39(11,12)40(34,13)41(46)24-28(7)30-18-14-15-19-31(30)42(33,41)47/h14-20,25-27,33-34,46-47H,7,21-24H2,1-6,8-13H3,(H,43,45).
What are the key properties of (2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate?
(2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate has a molecular weight of 720.04 g/mol, XLogP of 9.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,11-dihydroxy-12,15,15-trimethyl-9-methylidene-13-tetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trienyl) 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyphenyl]propanoate is sourced from PubChem (CID 67640315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).