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

C49H68N2O6 — CID 162992879

IUPAC17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILESCC(O)CNC1CC2(C)C(CCC3=C(C(C)CC(O)C4OC4(C)C4CCCC4c4cccc(N)c4)C(=O)CC32C)C2(C)CC(c3cccc(O)c3)C(=O)C(C)(C)C12
InChIInChI=1S/C49H68N2O6/c1-27(20-38(54)44-49(8,57-44)35-17-11-16-33(35)29-12-9-14-31(50)21-29)41-36-18-19-40-46(5)23-34(30-13-10-15-32(53)22-30)43(56)45(3,4)42(46)37(51-26-28(2)52)24-48(40,7)47(36,6)25-39(41)55/h9-10,12-15,21-22,27-28,33-35,37-38,40,42,44,51-54H,11,16-20,23-26,50H2,1-8H3
InChIKeyKRUASUSWDKHIAZ-UHFFFAOYSA-N
MW781.09 g/mol
LogP8.24
Rot. Bonds10

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

17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 162992879) has the molecular formula C49H68N2O6 and a molecular weight of 781.09 g/mol. Its IUPAC name is 17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-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 Name17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
PubChem CID162992879
Molecular FormulaC49H68N2O6
Molecular Weight781.09 g/mol
Exact Mass780.51
IUPAC Name17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILESCC(O)CNC1CC2(C)C(CCC3=C(C(C)CC(O)C4OC4(C)C4CCCC4c4cccc(N)c4)C(=O)CC32C)C2(C)CC(c3cccc(O)c3)C(=O)C(C)(C)C12
InChIInChI=1S/C49H68N2O6/c1-27(20-38(54)44-49(8,57-44)35-17-11-16-33(35)29-12-9-14-31(50)21-29)41-36-18-19-40-46(5)23-34(30-13-10-15-32(53)22-30)43(56)45(3,4)42(46)37(51-26-28(2)52)24-48(40,7)47(36,6)25-39(41)55/h9-10,12-15,21-22,27-28,33-35,37-38,40,42,44,51-54H,11,16-20,23-26,50H2,1-8H3
InChIKeyKRUASUSWDKHIAZ-UHFFFAOYSA-N
XLogP8.24
TPSA145.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.09
LogP ≤ 58.24
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 17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-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 17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-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 17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 162992879) is 17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-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 17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-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 17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is CC(O)CNC1CC2(C)C(CCC3=C(C(C)CC(O)C4OC4(C)C4CCCC4c4cccc(N)c4)C(=O)CC32C)C2(C)CC(c3cccc(O)c3)C(=O)C(C)(C)C12.
What is the InChIKey of 17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-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 KRUASUSWDKHIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68N2O6/c1-27(20-38(54)44-49(8,57-44)35-17-11-16-33(35)29-12-9-14-31(50)21-29)41-36-18-19-40-46(5)23-34(30-13-10-15-32(53)22-30)43(56)45(3,4)42(46)37(51-26-28(2)52)24-48(40,7)47(36,6)25-39(41)55/h9-10,12-15,21-22,27-28,33-35,37-38,40,42,44,51-54H,11,16-20,23-26,50H2,1-8H3.
What are the key properties of 17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-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 781.09 g/mol, XLogP of 8.24, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-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 162992879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).