CID 59058734

C21H30BO2S — CID 59058734

IUPAC—
SMILES[3H][B]SO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=C\C)C(=O)C[C@@H]32)C1
InChIInChI=1S/C21H30BO2S/c1-4-16-19(23)12-18-15-6-5-13-11-14(24-25-22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4-5,14-15,17-18,22H,6-12H2,1-3H3/b16-4-/t14-,15+,17-,18-,20-,21+/m0/s1/i22T
InChIKeyHGLQJRKMHXAZKO-CRVAKCEKSA-N
MW359.36 g/mol
LogP4.92
Rot. Bonds3

About CID 59058734

CID 59058734 (PubChem CID 59058734) has the molecular formula C21H30BO2S and a molecular weight of 359.36 g/mol.

Molecular Properties

Compound NameCID 59058734
PubChem CID59058734
Molecular FormulaC21H30BO2S
Molecular Weight359.36 g/mol
Exact Mass359.21
IUPAC Name—
SMILES[3H][B]SO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=C\C)C(=O)C[C@@H]32)C1
InChIInChI=1S/C21H30BO2S/c1-4-16-19(23)12-18-15-6-5-13-11-14(24-25-22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4-5,14-15,17-18,22H,6-12H2,1-3H3/b16-4-/t14-,15+,17-,18-,20-,21+/m0/s1/i22T
InChIKeyHGLQJRKMHXAZKO-CRVAKCEKSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,9S,13S,14S,17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 145498725
(3S,8R,9S,10R,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 132508274
CID 59058750
CID 59058750
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 14151140
(8S,9S,10R,13R,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 154102223
[(3R,8R,9R,10R,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915245
(17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 70880847
(8S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 134969192
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 141473082
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079

Frequently Asked Questions

What is the IUPAC name of CID 59058734?
The IUPAC name of CID 59058734 (CID 59058734) is not available.
What is the SMILES notation for CID 59058734?
The canonical SMILES for CID 59058734 is [3H][B]SO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=C\C)C(=O)C[C@@H]32)C1.
What is the InChIKey of CID 59058734?
The InChIKey is HGLQJRKMHXAZKO-CRVAKCEKSA-N. The full InChI is InChI=1S/C21H30BO2S/c1-4-16-19(23)12-18-15-6-5-13-11-14(24-25-22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4-5,14-15,17-18,22H,6-12H2,1-3H3/b16-4-/t14-,15+,17-,18-,20-,21+/m0/s1/i22T.
What are the key properties of CID 59058734?
CID 59058734 has a molecular weight of 359.36 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59058734 is sourced from PubChem (CID 59058734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).