(3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol

C25H43BO3 — CID 101288115

IUPAC(3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol
SMILESC[C@@H]1OB(C(C)(C)C)O[C@]12CC[C@H]1[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C25H43BO3/c1-16-25(29-26(28-16)22(2,3)4)14-11-21-19-8-7-17-15-18(27)9-12-23(17,5)20(19)10-13-24(21,25)6/h16-21,27H,7-15H2,1-6H3/t16-,17+,18+,19+,20-,21-,23-,24-,25+/m0/s1
InChIKeyKIVZCERHRUVXFW-VRHGLWERSA-N
MW402.43 g/mol
LogP5.85
Rot. Bonds

About (3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol

(3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol (PubChem CID 101288115) has the molecular formula C25H43BO3 and a molecular weight of 402.43 g/mol. Its IUPAC name is (3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol.

Molecular Properties

Compound Name(3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol
PubChem CID101288115
Molecular FormulaC25H43BO3
Molecular Weight402.43 g/mol
Exact Mass402.33
IUPAC Name(3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol
SMILESC[C@@H]1OB(C(C)(C)C)O[C@]12CC[C@H]1[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C25H43BO3/c1-16-25(29-26(28-16)22(2,3)4)14-11-21-19-8-7-17-15-18(27)9-12-23(17,5)20(19)10-13-24(21,25)6/h16-21,27H,7-15H2,1-6H3/t16-,17+,18+,19+,20-,21-,23-,24-,25+/m0/s1
InChIKeyKIVZCERHRUVXFW-VRHGLWERSA-N
XLogP5.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.43
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol 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

(3R,5R,5'R,8S,9S,10S,11S,13S,14S,17R)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3,11-diol
CID 101287042
(3R,5R,5'R,8R,9S,10S,13S,14S,17R)-2',5',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol
CID 101288399
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]ethanone
CID 132529529
(3R,5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11875889
(3S,5S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6429851
(3R,5S,8S,9R,10S,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124833755
(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442
(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 99566197
(3S,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130339185
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 87879839
(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 87761520
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690

Frequently Asked Questions

What is the IUPAC name of (3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol?
The IUPAC name of (3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol (CID 101288115) is (3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol.
What is the SMILES notation for (3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol?
The canonical SMILES for (3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol is C[C@@H]1OB(C(C)(C)C)O[C@]12CC[C@H]1[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol?
The InChIKey is KIVZCERHRUVXFW-VRHGLWERSA-N. The full InChI is InChI=1S/C25H43BO3/c1-16-25(29-26(28-16)22(2,3)4)14-11-21-19-8-7-17-15-18(27)9-12-23(17,5)20(19)10-13-24(21,25)6/h16-21,27H,7-15H2,1-6H3/t16-,17+,18+,19+,20-,21-,23-,24-,25+/m0/s1.
What are the key properties of (3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol?
(3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol has a molecular weight of 402.43 g/mol, XLogP of 5.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol is sourced from PubChem (CID 101288115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).