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

C48H65NO6 — CID 162830704

IUPAC(2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-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](c5cccc(O)c5)C(=O)C(C)(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(C)CC1=O
InChIInChI=1S/C48H65NO6/c1-8-12-29(23-36(51)43-48(7,55-43)34-18-11-17-32(34)27-13-9-15-30(49)21-27)40-35-19-20-39-45(4)24-33(28-14-10-16-31(50)22-28)42(54)44(2,3)41(45)38(53)26-47(39,6)46(35,5)25-37(40)52/h9-10,13-16,21-22,29,32-34,36,38-39,41,43,50-51,53H,8,11-12,17-20,23-26,49H2,1-7H3/t29-,32-,33-,34-,36-,38-,39+,41+,43+,45-,46+,47+,48-/m1/s1
InChIKeyZSOICNFRHLRQNA-HXPFEALHSA-N
MW752.05 g/mol
LogP9.04
Rot. Bonds9

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

(2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 162830704) has the molecular formula C48H65NO6 and a molecular weight of 752.05 g/mol. Its IUPAC name is (2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-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(2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
PubChem CID162830704
Molecular FormulaC48H65NO6
Molecular Weight752.05 g/mol
Exact Mass751.48
IUPAC Name(2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-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](c5cccc(O)c5)C(=O)C(C)(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(C)CC1=O
InChIInChI=1S/C48H65NO6/c1-8-12-29(23-36(51)43-48(7,55-43)34-18-11-17-32(34)27-13-9-15-30(49)21-27)40-35-19-20-39-45(4)24-33(28-14-10-16-31(50)22-28)42(54)44(2,3)41(45)38(53)26-47(39,6)46(35,5)25-37(40)52/h9-10,13-16,21-22,29,32-34,36,38-39,41,43,50-51,53H,8,11-12,17-20,23-26,49H2,1-7H3/t29-,32-,33-,34-,36-,38-,39+,41+,43+,45-,46+,47+,48-/m1/s1
InChIKeyZSOICNFRHLRQNA-HXPFEALHSA-N
XLogP9.04
TPSA133.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.05
LogP ≤ 59.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-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 (2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-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 (2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 162830704) is (2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-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 (2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-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 (2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-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](c5cccc(O)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 (2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-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 ZSOICNFRHLRQNA-HXPFEALHSA-N. The full InChI is InChI=1S/C48H65NO6/c1-8-12-29(23-36(51)43-48(7,55-43)34-18-11-17-32(34)27-13-9-15-30(49)21-27)40-35-19-20-39-45(4)24-33(28-14-10-16-31(50)22-28)42(54)44(2,3)41(45)38(53)26-47(39,6)46(35,5)25-37(40)52/h9-10,13-16,21-22,29,32-34,36,38-39,41,43,50-51,53H,8,11-12,17-20,23-26,49H2,1-7H3/t29-,32-,33-,34-,36-,38-,39+,41+,43+,45-,46+,47+,48-/m1/s1.
What are the key properties of (2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
(2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-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 752.05 g/mol, XLogP of 9.04, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R,8S,9S,10R,14R)-17-[(1R,3R)-1-[(2S,3R)-3-[(1R,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-hydroxyhexan-3-yl]-6-hydroxy-2-(3-hydroxyphenyl)-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 162830704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).