(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C36H46N2O4 — CID 129304710

IUPAC(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCN(C(=O)CO)CC4)cc3)C[C@@]21C
InChIInChI=1S/C36H46N2O4/c1-34(2,3)15-16-36(42)14-13-31-29-11-7-25-21-27(40)10-12-28(25)33(29)30(22-35(31,36)4)24-5-8-26(9-6-24)37-17-19-38(20-18-37)32(41)23-39/h5-6,8-9,21,29-31,39,42H,7,10-14,17-20,22-23H2,1-4H3/t29-,30+,31-,35-,36+/m0/s1
InChIKeyHYRCBQAIMDUCHW-SFTQHWSCSA-N
MW570.77 g/mol
LogP5.01
Rot. Bonds3

About (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304710) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304710
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Name(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCN(C(=O)CO)CC4)cc3)C[C@@]21C
InChIInChI=1S/C36H46N2O4/c1-34(2,3)15-16-36(42)14-13-31-29-11-7-25-21-27(40)10-12-28(25)33(29)30(22-35(31,36)4)24-5-8-26(9-6-24)37-17-19-38(20-18-37)32(41)23-39/h5-6,8-9,21,29-31,39,42H,7,10-14,17-20,22-23H2,1-4H3/t29-,30+,31-,35-,36+/m0/s1
InChIKeyHYRCBQAIMDUCHW-SFTQHWSCSA-N
XLogP5.01
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304710) is (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCN(C(=O)CO)CC4)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HYRCBQAIMDUCHW-SFTQHWSCSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-34(2,3)15-16-36(42)14-13-31-29-11-7-25-21-27(40)10-12-28(25)33(29)30(22-35(31,36)4)24-5-8-26(9-6-24)37-17-19-38(20-18-37)32(41)23-39/h5-6,8-9,21,29-31,39,42H,7,10-14,17-20,22-23H2,1-4H3/t29-,30+,31-,35-,36+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 570.77 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).