CID 177224949

C33H56BClNO5 — CID 177224949

IUPAC—
SMILESCC(C)(C)OC(=O)N(CCCCC1CC[C@@H]2C3C(O)C[C@@H]4C[C@H](O)CCC4(C)C3CCC12C)CCCC(=O)[B]CCl
InChIInChI=1S/C33H56BClNO5/c1-31(2,3)41-30(40)36(18-8-10-28(39)34-21-35)17-7-6-9-22-11-12-25-29-26(14-16-32(22,25)4)33(5)15-13-24(37)19-23(33)20-27(29)38/h22-27,29,37-38H,6-21H2,1-5H3/t22?,23-,24+,25+,26?,27?,29?,32?,33?/m0/s1
InChIKeyNGORZDLGBVJZGV-YBAOOGPQSA-N
MW593.08 g/mol
LogP6.59
Rot. Bonds11

About CID 177224949

CID 177224949 (PubChem CID 177224949) has the molecular formula C33H56BClNO5 and a molecular weight of 593.08 g/mol.

Molecular Properties

Compound NameCID 177224949
PubChem CID177224949
Molecular FormulaC33H56BClNO5
Molecular Weight593.08 g/mol
Exact Mass592.39
IUPAC Name—
SMILESCC(C)(C)OC(=O)N(CCCCC1CC[C@@H]2C3C(O)C[C@@H]4C[C@H](O)CCC4(C)C3CCC12C)CCCC(=O)[B]CCl
InChIInChI=1S/C33H56BClNO5/c1-31(2,3)41-30(40)36(18-8-10-28(39)34-21-35)17-7-6-9-22-11-12-25-29-26(14-16-32(22,25)4)33(5)15-13-24(37)19-23(33)20-27(29)38/h22-27,29,37-38H,6-21H2,1-5H3/t22?,23-,24+,25+,26?,27?,29?,32?,33?/m0/s1
InChIKeyNGORZDLGBVJZGV-YBAOOGPQSA-N
XLogP6.59
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3R,5S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 130196937
[4-[(3R,7S,8S,9S,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]methanesulfonic acid
CID 130436286
tert-butyl 4-[(4S)-4-hydroxy-7,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]butanoate
CID 174268986
tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate
CID 174269441
tert-butyl 4-[(10S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 91296672
tert-butyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54372972
(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786
4-[(8S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 138654434
N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
CID 166678245
4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 155655665
1-(4,6-difluoro-2,3-dihydroindol-1-yl)-4-[(3R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one
CID 167509893
2-[3-[(3R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-8-methyl-3H-quinazolin-4-one
CID 167510436

Frequently Asked Questions

What is the IUPAC name of CID 177224949?
The IUPAC name of CID 177224949 (CID 177224949) is not available.
What is the SMILES notation for CID 177224949?
The canonical SMILES for CID 177224949 is CC(C)(C)OC(=O)N(CCCCC1CC[C@@H]2C3C(O)C[C@@H]4C[C@H](O)CCC4(C)C3CCC12C)CCCC(=O)[B]CCl.
What is the InChIKey of CID 177224949?
The InChIKey is NGORZDLGBVJZGV-YBAOOGPQSA-N. The full InChI is InChI=1S/C33H56BClNO5/c1-31(2,3)41-30(40)36(18-8-10-28(39)34-21-35)17-7-6-9-22-11-12-25-29-26(14-16-32(22,25)4)33(5)15-13-24(37)19-23(33)20-27(29)38/h22-27,29,37-38H,6-21H2,1-5H3/t22?,23-,24+,25+,26?,27?,29?,32?,33?/m0/s1.
What are the key properties of CID 177224949?
CID 177224949 has a molecular weight of 593.08 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177224949 is sourced from PubChem (CID 177224949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).