[(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate

C31H49ClO3 — CID 99576086

IUPAC[(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate
SMILESCC(=O)O[C@@]12C[C@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@H]45)[C@@]3(C)C[C@@H]1[C@H](Cl)C2=O
InChIInChI=1S/C31H49ClO3/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-31(35-20(4)33)26(27(32)28(31)34)17-30(21,6)25(22)14-15-29(23,24)5/h18-19,21-27H,7-17H2,1-6H3/t19-,21+,22-,23+,24-,25-,26+,27-,29+,30-,31-/m0/s1
InChIKeyGXMVZVDZUMWBHC-AWHYGCBVSA-N
MW505.18 g/mol
LogP7.83
Rot. Bonds6

About [(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate

[(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate (PubChem CID 99576086) has the molecular formula C31H49ClO3 and a molecular weight of 505.18 g/mol. Its IUPAC name is [(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate
PubChem CID99576086
Molecular FormulaC31H49ClO3
Molecular Weight505.18 g/mol
Exact Mass504.34
IUPAC Name[(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate
SMILESCC(=O)O[C@@]12C[C@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@H]45)[C@@]3(C)C[C@@H]1[C@H](Cl)C2=O
InChIInChI=1S/C31H49ClO3/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-31(35-20(4)33)26(27(32)28(31)34)17-30(21,6)25(22)14-15-29(23,24)5/h18-19,21-27H,7-17H2,1-6H3/t19-,21+,22-,23+,24-,25-,26+,27-,29+,30-,31-/m0/s1
InChIKeyGXMVZVDZUMWBHC-AWHYGCBVSA-N
XLogP7.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.18
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate with MolForge

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Related Compounds

[(1S,2S,4R,6R,8S,11R,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
CID 52941540
[(2R,5S,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 125028769
[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 540618
(1S,2S,4S,7R,9R,12R,13S,16R,17R)-6,6-dichloro-2,7,17-trimethyl-16-[(2S)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-5-one
CID 99576090
(1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one
CID 134919891
[(2R,3S,5S,8R,9R,10S,13S,14R,17R)-2-acetyloxy-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] acetate
CID 125035313
[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1-oxo-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 140976834
(2S,5S,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-2-ol
CID 12724561
(3R,5S)-3-chloro-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]phenanthrene
CID 2780732
1-[(2R,5S,8S,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-yl]ethanone
CID 124914354
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate?
The IUPAC name of [(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate (CID 99576086) is [(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate.
What is the SMILES notation for [(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate?
The canonical SMILES for [(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate is CC(=O)O[C@@]12C[C@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@H]45)[C@@]3(C)C[C@@H]1[C@H](Cl)C2=O.
What is the InChIKey of [(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate?
The InChIKey is GXMVZVDZUMWBHC-AWHYGCBVSA-N. The full InChI is InChI=1S/C31H49ClO3/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-31(35-20(4)33)26(27(32)28(31)34)17-30(21,6)25(22)14-15-29(23,24)5/h18-19,21-27H,7-17H2,1-6H3/t19-,21+,22-,23+,24-,25-,26+,27-,29+,30-,31-/m0/s1.
What are the key properties of [(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate?
[(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate has a molecular weight of 505.18 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S,7S,9R,12R,13S,16R,17R)-5-chloro-2,17-dimethyl-16-[(2S)-6-methylheptan-2-yl]-6-oxo-7-pentacyclo[10.7.0.02,9.04,7.013,17]nonadecanyl] acetate is sourced from PubChem (CID 99576086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).