(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

C22H37BO3 — CID 101288399

IUPAC(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
SMILESCB1O[C@H](C)[C@]2(CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1
InChIInChI=1S/C22H37BO3/c1-14-22(26-23(4)25-14)12-9-19-17-6-5-15-13-16(24)7-10-20(15,2)18(17)8-11-21(19,22)3/h14-19,24H,5-13H2,1-4H3/t14-,15-,16-,17-,18+,19+,20+,21+,22+/m1/s1
InChIKeyIVXGLDZOCJYIHH-BRQDPECCSA-N
MW360.35 g/mol
LogP4.68
Rot. Bonds

About (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

(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 (PubChem CID 101288399) has the molecular formula C22H37BO3 and a molecular weight of 360.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101288399
Molecular FormulaC22H37BO3
Molecular Weight360.35 g/mol
Exact Mass360.28
IUPAC Name(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
SMILESCB1O[C@H](C)[C@]2(CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1
InChIInChI=1S/C22H37BO3/c1-14-22(26-23(4)25-14)12-9-19-17-6-5-15-13-16(24)7-10-20(15,2)18(17)8-11-21(19,22)3/h14-19,24H,5-13H2,1-4H3/t14-,15-,16-,17-,18+,19+,20+,21+,22+/m1/s1
InChIKeyIVXGLDZOCJYIHH-BRQDPECCSA-N
XLogP4.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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,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
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
(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
(3S,5R,8S,9R,10R,13S,14R,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 927753

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CB1O[C@H](C)[C@]2(CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1.
What is the InChIKey of (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?
The InChIKey is IVXGLDZOCJYIHH-BRQDPECCSA-N. The full InChI is InChI=1S/C22H37BO3/c1-14-22(26-23(4)25-14)12-9-19-17-6-5-15-13-16(24)7-10-20(15,2)18(17)8-11-21(19,22)3/h14-19,24H,5-13H2,1-4H3/t14-,15-,16-,17-,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.35 g/mol, XLogP of 4.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101288399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).