10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione

C27H33BO5 — CID 621282

IUPAC10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione
SMILESCC12CCC(=O)CC1CCC1C2C(=O)CC2(C)C1CCC21OB(c2ccccc2)OCC1=O
InChIInChI=1S/C27H33BO5/c1-25-12-10-19(29)14-17(25)8-9-20-21-11-13-27(26(21,2)15-22(30)24(20)25)23(31)16-32-28(33-27)18-6-4-3-5-7-18/h3-7,17,20-21,24H,8-16H2,1-2H3
InChIKeyLRPOGISEYMWPLL-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.53
Rot. Bonds1

About 10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione

10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione (PubChem CID 621282) has the molecular formula C27H33BO5 and a molecular weight of 448.37 g/mol. Its IUPAC name is 10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione.

Molecular Properties

Compound Name10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione
PubChem CID621282
Molecular FormulaC27H33BO5
Molecular Weight448.37 g/mol
Exact Mass448.24
IUPAC Name10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione
SMILESCC12CCC(=O)CC1CCC1C2C(=O)CC2(C)C1CCC21OB(c2ccccc2)OCC1=O
InChIInChI=1S/C27H33BO5/c1-25-12-10-19(29)14-17(25)8-9-20-21-11-13-27(26(21,2)15-22(30)24(20)25)23(31)16-32-28(33-27)18-6-4-3-5-7-18/h3-7,17,20-21,24H,8-16H2,1-2H3
InChIKeyLRPOGISEYMWPLL-UHFFFAOYSA-N
XLogP3.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione 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

(5S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
CID 45043629
(5S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
CID 45043975
2-[(8S,9S,10S,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 154109523
[2-[(5S,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11875423
(5S,8R,9R,10S,13S,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 125028185
(5S,8S,9S,10S,13S,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 99574175
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 2751561
methyl (5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571399
(9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
CID 126712189
2-[(8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile
CID 154101418
(5'R,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 99566344

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione?
The IUPAC name of 10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione (CID 621282) is 10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione.
What is the SMILES notation for 10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione?
The canonical SMILES for 10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione is CC12CCC(=O)CC1CCC1C2C(=O)CC2(C)C1CCC21OB(c2ccccc2)OCC1=O.
What is the InChIKey of 10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione?
The InChIKey is LRPOGISEYMWPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BO5/c1-25-12-10-19(29)14-17(25)8-9-20-21-11-13-27(26(21,2)15-22(30)24(20)25)23(31)16-32-28(33-27)18-6-4-3-5-7-18/h3-7,17,20-21,24H,8-16H2,1-2H3.
What are the key properties of 10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione?
10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione has a molecular weight of 448.37 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-2'-phenylspiro[1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-3,5',11-trione is sourced from PubChem (CID 621282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).