(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

C25H43BO4 — CID 101287042

IUPAC(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
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]3[C@@H](O)C[C@@]12C
InChIInChI=1S/C25H43BO4/c1-15-25(30-26(29-15)22(2,3)4)12-10-19-18-8-7-16-13-17(27)9-11-23(16,5)21(18)20(28)14-24(19,25)6/h15-21,27-28H,7-14H2,1-6H3/t15-,16-,17-,18+,19+,20+,21-,23+,24+,25+/m1/s1
InChIKeyQTIKDUBAJZTYOF-WCWBBAPDSA-N
MW418.43 g/mol
LogP4.82
Rot. Bonds

About (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

(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 (PubChem CID 101287042) has the molecular formula C25H43BO4 and a molecular weight of 418.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101287042
Molecular FormulaC25H43BO4
Molecular Weight418.43 g/mol
Exact Mass418.33
IUPAC Name(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
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]3[C@@H](O)C[C@@]12C
InChIInChI=1S/C25H43BO4/c1-15-25(30-26(29-15)22(2,3)4)12-10-19-18-8-7-16-13-17(27)9-11-23(16,5)21(18)20(28)14-24(19,25)6/h15-21,27-28H,7-14H2,1-6H3/t15-,16-,17-,18+,19+,20+,21-,23+,24+,25+/m1/s1
InChIKeyQTIKDUBAJZTYOF-WCWBBAPDSA-N
XLogP4.82
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(8S,9S,10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol
CID 57375778
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 579941
(3S,5S,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 11551321
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 22216290
(3S,5R,8S,9S,10S,11R,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol
CID 99574811
2-hydroxy-1-[(3R,5S,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134688051
2-hydroxy-1-[(3R,5R,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129449681
(3R,8S,9S,10S,11S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 154243881
(3R,5R,8S,9R,10S,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125034501
(3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one
CID 102118451

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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]3[C@@H](O)C[C@@]12C.
What is the InChIKey of (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?
The InChIKey is QTIKDUBAJZTYOF-WCWBBAPDSA-N. The full InChI is InChI=1S/C25H43BO4/c1-15-25(30-26(29-15)22(2,3)4)12-10-19-18-8-7-16-13-17(27)9-11-23(16,5)21(18)20(28)14-24(19,25)6/h15-21,27-28H,7-14H2,1-6H3/t15-,16-,17-,18+,19+,20+,21-,23+,24+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.43 g/mol, XLogP of 4.82, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101287042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).