(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one

C34H46F3N3O6 — CID 69190436

IUPAC(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.O=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CCNCC1
InChIInChI=1S/C21H32O5.C13H14F3N3O/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;14-13(15,16)8-1-2-11-10(7-8)18-12(20)19(11)9-3-5-17-6-4-9/h12-15,18,22-23,26H,3-11H2,1-2H3;1-2,7,9,17H,3-6H2,(H,18,20)/t12-,13-,14+,15+,18-,19+,20+,21+;/m1./s1
InChIKeyIOVQOZNIFWLEKL-MRJDNEHISA-N
MW649.75 g/mol
LogP4.13
Rot. Bonds3

About (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one

(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 69190436) has the molecular formula C34H46F3N3O6 and a molecular weight of 649.75 g/mol. Its IUPAC name is (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID69190436
Molecular FormulaC34H46F3N3O6
Molecular Weight649.75 g/mol
Exact Mass649.33
IUPAC Name(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.O=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CCNCC1
InChIInChI=1S/C21H32O5.C13H14F3N3O/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;14-13(15,16)8-1-2-11-10(7-8)18-12(20)19(11)9-3-5-17-6-4-9/h12-15,18,22-23,26H,3-11H2,1-2H3;1-2,7,9,17H,3-6H2,(H,18,20)/t12-,13-,14+,15+,18-,19+,20+,21+;/m1./s1
InChIKeyIOVQOZNIFWLEKL-MRJDNEHISA-N
XLogP4.13
TPSA144.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.75
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 69190436) is (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one is C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.O=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CCNCC1.
What is the InChIKey of (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is IOVQOZNIFWLEKL-MRJDNEHISA-N. The full InChI is InChI=1S/C21H32O5.C13H14F3N3O/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;14-13(15,16)8-1-2-11-10(7-8)18-12(20)19(11)9-3-5-17-6-4-9/h12-15,18,22-23,26H,3-11H2,1-2H3;1-2,7,9,17H,3-6H2,(H,18,20)/t12-,13-,14+,15+,18-,19+,20+,21+;/m1./s1.
What are the key properties of (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 649.75 g/mol, XLogP of 4.13, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 69190436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).