(3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H37N3O — CID 155326504

IUPAC(3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc4c(N)n[nH]c4c3)CC[C@@H]12
InChIInChI=1S/C26H37N3O/c1-25-11-9-17(30)14-16(25)4-6-18-21-8-7-20(26(21,2)12-10-22(18)25)15-3-5-19-23(13-15)28-29-24(19)27/h3,5,13,16-18,20-22,30H,4,6-12,14H2,1-2H3,(H3,27,28,29)/t16-,17-,18-,20+,21-,22-,25-,26+/m0/s1
InChIKeyROFHNBFEIJPGLL-DTNFZNKOSA-N
MW407.60 g/mol
LogP5.63
Rot. Bonds1

About (3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 155326504) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID155326504
Molecular FormulaC26H37N3O
Molecular Weight407.60 g/mol
Exact Mass407.29
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc4c(N)n[nH]c4c3)CC[C@@H]12
InChIInChI=1S/C26H37N3O/c1-25-11-9-17(30)14-16(25)4-6-18-21-8-7-20(26(21,2)12-10-22(18)25)15-3-5-19-23(13-15)28-29-24(19)27/h3,5,13,16-18,20-22,30H,4,6-12,14H2,1-2H3,(H3,27,28,29)/t16-,17-,18-,20+,21-,22-,25-,26+/m0/s1
InChIKeyROFHNBFEIJPGLL-DTNFZNKOSA-N
XLogP5.63
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134151699
(3S,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70045955
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384
(3S,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11197600
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660
(3S,5S,8R,9S,10S,13S,14S,17S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102179681
(3R,8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101071552
(3R,5S,8S,9R,10S,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 124769024
(5S,8R,9S,10S,13S,14S,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 142201786
(3S,5R,8S,9R,10R,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-3,17-diol
CID 1150501
(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,5S,8S,9R,10S,13R,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 124916576

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 155326504) is (3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc4c(N)n[nH]c4c3)CC[C@@H]12.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is ROFHNBFEIJPGLL-DTNFZNKOSA-N. The full InChI is InChI=1S/C26H37N3O/c1-25-11-9-17(30)14-16(25)4-6-18-21-8-7-20(26(21,2)12-10-22(18)25)15-3-5-19-23(13-15)28-29-24(19)27/h3,5,13,16-18,20-22,30H,4,6-12,14H2,1-2H3,(H3,27,28,29)/t16-,17-,18-,20+,21-,22-,25-,26+/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 407.60 g/mol, XLogP of 5.63, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S,17S)-17-(3-amino-1H-indazol-6-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 155326504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).