[(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate

C29H33NO2 — CID 70599100

IUPAC[(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate
SMILESCC=Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)Nc3ccccc3)C[C@H]3C[C@@]312
InChIInChI=1S/C29H33NO2/c1-3-7-19-10-12-23-20(16-19)11-13-25-24(23)14-15-28(2)26(17-21-18-29(21,25)28)32-27(31)30-22-8-5-4-6-9-22/h3-10,12,16,21,24-26H,11,13-15,17-18H2,1-2H3,(H,30,31)/t21-,24+,25+,26-,28+,29+/m0/s1
InChIKeyIWLQNYFEMXUPSU-NMVUPLMLSA-N
MW427.59 g/mol
LogP7.19
Rot. Bonds3

About [(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate

[(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate (PubChem CID 70599100) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is [(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate
PubChem CID70599100
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name[(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate
SMILESCC=Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)Nc3ccccc3)C[C@H]3C[C@@]312
InChIInChI=1S/C29H33NO2/c1-3-7-19-10-12-23-20(16-19)11-13-25-24(23)14-15-28(2)26(17-21-18-29(21,25)28)32-27(31)30-22-8-5-4-6-9-22/h3-10,12,16,21,24-26H,11,13-15,17-18H2,1-2H3,(H,30,31)/t21-,24+,25+,26-,28+,29+/m0/s1
InChIKeyIWLQNYFEMXUPSU-NMVUPLMLSA-N
XLogP7.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate with MolForge

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Related Compounds

[(1R,2R,4R,6S,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl]-phenylcarbamic acid
CID 67638333
acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid
CID 69378775
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) N-(4-fluorophenyl)carbamate
CID 43835256
[(1R,2S,4R,6S,7R,10S)-14-methoxy-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trien-6-yl] acetate
CID 102001644
(8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 123378745
(8'R,9'S,13'S,14'S)-13'-methyl-3'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 90085953
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
[(8S,9S,13S,14S,17S)-13-methyl-3-(3-phenylprop-2-enoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylprop-2-enoate
CID 163070246
(1R,2R,4S,7S,10S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-triene
CID 173440589
[(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate
CID 10949347
[(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate
CID 70305262
[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22296768

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate?
The IUPAC name of [(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate (CID 70599100) is [(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate.
What is the SMILES notation for [(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate?
The canonical SMILES for [(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate is CC=Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)Nc3ccccc3)C[C@H]3C[C@@]312.
What is the InChIKey of [(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate?
The InChIKey is IWLQNYFEMXUPSU-NMVUPLMLSA-N. The full InChI is InChI=1S/C29H33NO2/c1-3-7-19-10-12-23-20(16-19)11-13-25-24(23)14-15-28(2)26(17-21-18-29(21,25)28)32-27(31)30-22-8-5-4-6-9-22/h3-10,12,16,21,24-26H,11,13-15,17-18H2,1-2H3,(H,30,31)/t21-,24+,25+,26-,28+,29+/m0/s1.
What are the key properties of [(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate?
[(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate has a molecular weight of 427.59 g/mol, XLogP of 7.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate is sourced from PubChem (CID 70599100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).