CID 59058750

C29H46AcBO4S — CID 59058750

IUPAC—
SMILES[3H][B]SO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)C4(CCC(C)C)OCCO4)=C(O)C[C@@H]32)C1.[Ac]
InChIInChI=1S/C29H46BO4S.Ac/c1-18(2)8-13-29(32-14-15-33-29)19(3)26-25(31)17-24-22-7-6-20-16-21(34-35-30)9-11-27(20,4)23(22)10-12-28(24,26)5;/h6,18-19,21-24,30-31H,7-17H2,1-5H3;/t19-,21-,22+,23-,24-,27-,28-;/m0./s1/i30T;
InChIKeyDPNZHYCHGQIVCI-ZRMLAWHASA-N
MW730.57 g/mol
LogP7.04
Rot. Bonds8

About CID 59058750

CID 59058750 (PubChem CID 59058750) has the molecular formula C29H46AcBO4S and a molecular weight of 730.57 g/mol.

Molecular Properties

Compound NameCID 59058750
PubChem CID59058750
Molecular FormulaC29H46AcBO4S
Molecular Weight730.57 g/mol
Exact Mass730.36
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@H](C)C4(CCC(C)C)OCCO4)=C(O)C[C@@H]32)C1.[Ac]
InChIInChI=1S/C29H46BO4S.Ac/c1-18(2)8-13-29(32-14-15-33-29)19(3)26-25(31)17-24-22-7-6-20-16-21(34-35-30)9-11-27(20,4)23(22)10-12-28(24,26)5;/h6,18-19,21-24,30-31H,7-17H2,1-5H3;/t19-,21-,22+,23-,24-,27-,28-;/m0./s1/i30T;
InChIKeyDPNZHYCHGQIVCI-ZRMLAWHASA-N
XLogP7.04
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.57
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 59058750 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 59058734
CID 59058734
(1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 129107367
[(3R,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99600673
(3R,8R,9S,10R,13S,14R,17R)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 11872545
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427285
[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167169582
(2R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-ol
CID 100979276
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate
CID 147841236
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534
3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91692095
[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10885030
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71315304

Frequently Asked Questions

What is the IUPAC name of CID 59058750?
The IUPAC name of CID 59058750 (CID 59058750) is not available.
What is the SMILES notation for CID 59058750?
The canonical SMILES for CID 59058750 is [3H][B]SO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)C4(CCC(C)C)OCCO4)=C(O)C[C@@H]32)C1.[Ac].
What is the InChIKey of CID 59058750?
The InChIKey is DPNZHYCHGQIVCI-ZRMLAWHASA-N. The full InChI is InChI=1S/C29H46BO4S.Ac/c1-18(2)8-13-29(32-14-15-33-29)19(3)26-25(31)17-24-22-7-6-20-16-21(34-35-30)9-11-27(20,4)23(22)10-12-28(24,26)5;/h6,18-19,21-24,30-31H,7-17H2,1-5H3;/t19-,21-,22+,23-,24-,27-,28-;/m0./s1/i30T;.
What are the key properties of CID 59058750?
CID 59058750 has a molecular weight of 730.57 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59058750 is sourced from PubChem (CID 59058750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).