[(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

C27H31NO3 — CID 67638333

IUPAC[(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N(C(=O)O)c3ccccc3)C[C@H]3C[C@@]312
InChIInChI=1S/C27H31NO3/c1-26-13-12-22-21-10-9-20(31-2)14-17(21)8-11-23(22)27(26)16-18(27)15-24(26)28(25(29)30)19-6-4-3-5-7-19/h3-7,9-10,14,18,22-24H,8,11-13,15-16H2,1-2H3,(H,29,30)/t18-,22+,23+,24-,26+,27+/m0/s1
InChIKeyQQCNKXKZKPUDDK-GTLSGEIOSA-N
MW417.55 g/mol
LogP6.10
Rot. Bonds3

About [(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

[(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 (PubChem CID 67638333) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67638333
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name[(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N(C(=O)O)c3ccccc3)C[C@H]3C[C@@]312
InChIInChI=1S/C27H31NO3/c1-26-13-12-22-21-10-9-20(31-2)14-17(21)8-11-23(22)27(26)16-18(27)15-24(26)28(25(29)30)19-6-4-3-5-7-19/h3-7,9-10,14,18,22-24H,8,11-13,15-16H2,1-2H3,(H,29,30)/t18-,22+,23+,24-,26+,27+/m0/s1
InChIKeyQQCNKXKZKPUDDK-GTLSGEIOSA-N
XLogP6.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(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 with MolForge

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Related Compounds

(1R,2S,5S,6R,9S,12S)-5-hydroxy-16-methoxy-5,9-dimethylpentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-trien-8-one
CID 10594293
(1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one
CID 10806806
[(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
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
[(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
(1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one
CID 10573854
methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-7-methoxy-14-methyl-17-phenylsulfanylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate
CID 15968164
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-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone
CID 67686537
1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone
CID 177458018
(2R,11S,14S)-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trien-15-ol
CID 10066244

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N(C(=O)O)c3ccccc3)C[C@H]3C[C@@]312.
What is the InChIKey of [(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?
The InChIKey is QQCNKXKZKPUDDK-GTLSGEIOSA-N. The full InChI is InChI=1S/C27H31NO3/c1-26-13-12-22-21-10-9-20(31-2)14-17(21)8-11-23(22)27(26)16-18(27)15-24(26)28(25(29)30)19-6-4-3-5-7-19/h3-7,9-10,14,18,22-24H,8,11-13,15-16H2,1-2H3,(H,29,30)/t18-,22+,23+,24-,26+,27+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 417.55 g/mol, XLogP of 6.10, 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)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl]-phenylcarbamic acid is sourced from PubChem (CID 67638333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).