(2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

C50H70N2O6 — CID 162828573

IUPAC(2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILESCCC[C@H](C[C@@H](O)[C@H]1O[C@]1(C)[C@H]1CCC[C@@H]1c1cccc(N)c1)C1=C2CC[C@@H]3[C@]4(C)C[C@@H](c5cc(O)cc(CNC)c5)C(=O)C(C)(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(C)CC1=O
InChIInChI=1S/C50H70N2O6/c1-9-12-30(23-38(54)45-50(7,58-45)36-16-11-15-34(36)29-13-10-14-32(51)21-29)42-37-17-18-41-47(4)24-35(31-19-28(27-52-8)20-33(53)22-31)44(57)46(2,3)43(47)40(56)26-49(41,6)48(37,5)25-39(42)55/h10,13-14,19-22,30,34-36,38,40-41,43,45,52-54,56H,9,11-12,15-18,23-27,51H2,1-8H3/t30-,34-,35+,36+,38-,40-,41-,43+,45-,47+,48+,49+,50-/m1/s1
InChIKeyISAMMUAXDVYOHS-NWURRQOKSA-N
MW795.12 g/mol
LogP8.76
Rot. Bonds11

About (2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

(2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 162828573) has the molecular formula C50H70N2O6 and a molecular weight of 795.12 g/mol. Its IUPAC name is (2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

Molecular Properties

Compound Name(2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
PubChem CID162828573
Molecular FormulaC50H70N2O6
Molecular Weight795.12 g/mol
Exact Mass794.52
IUPAC Name(2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILESCCC[C@H](C[C@@H](O)[C@H]1O[C@]1(C)[C@H]1CCC[C@@H]1c1cccc(N)c1)C1=C2CC[C@@H]3[C@]4(C)C[C@@H](c5cc(O)cc(CNC)c5)C(=O)C(C)(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(C)CC1=O
InChIInChI=1S/C50H70N2O6/c1-9-12-30(23-38(54)45-50(7,58-45)36-16-11-15-34(36)29-13-10-14-32(51)21-29)42-37-17-18-41-47(4)24-35(31-19-28(27-52-8)20-33(53)22-31)44(57)46(2,3)43(47)40(56)26-49(41,6)48(37,5)25-39(42)55/h10,13-14,19-22,30,34-36,38,40-41,43,45,52-54,56H,9,11-12,15-18,23-27,51H2,1-8H3/t30-,34-,35+,36+,38-,40-,41-,43+,45-,47+,48+,49+,50-/m1/s1
InChIKeyISAMMUAXDVYOHS-NWURRQOKSA-N
XLogP8.76
TPSA145.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.12
LogP ≤ 58.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The IUPAC name of (2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 162828573) is (2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.
What is the SMILES notation for (2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The canonical SMILES for (2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is CCC[C@H](C[C@@H](O)[C@H]1O[C@]1(C)[C@H]1CCC[C@@H]1c1cccc(N)c1)C1=C2CC[C@@H]3[C@]4(C)C[C@@H](c5cc(O)cc(CNC)c5)C(=O)C(C)(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(C)CC1=O.
What is the InChIKey of (2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The InChIKey is ISAMMUAXDVYOHS-NWURRQOKSA-N. The full InChI is InChI=1S/C50H70N2O6/c1-9-12-30(23-38(54)45-50(7,58-45)36-16-11-15-34(36)29-13-10-14-32(51)21-29)42-37-17-18-41-47(4)24-35(31-19-28(27-52-8)20-33(53)22-31)44(57)46(2,3)43(47)40(56)26-49(41,6)48(37,5)25-39(42)55/h10,13-14,19-22,30,34-36,38,40-41,43,45,52-54,56H,9,11-12,15-18,23-27,51H2,1-8H3/t30-,34-,35+,36+,38-,40-,41-,43+,45-,47+,48+,49+,50-/m1/s1.
What are the key properties of (2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
(2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 795.12 g/mol, XLogP of 8.76, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R,8S,9R,10S,14R)-17-[(1R,3R)-1-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 162828573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).