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

C50H70N2O7 — CID 162824393

IUPAC17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILESCC(O)CNC1CC2(CCO)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/C50H70N2O7/c1-28(21-39(56)45-49(7,59-45)36-16-10-15-34(36)30-11-8-13-32(51)22-30)42-37-17-18-41-47(5)24-35(31-12-9-14-33(55)23-31)44(58)46(3,4)43(47)38(52-27-29(2)54)25-50(41,19-20-53)48(37,6)26-40(42)57/h8-9,11-14,22-23,28-29,34-36,38-39,41,43,45,52-56H,10,15-21,24-27,51H2,1-7H3
InChIKeyFPGHCNFRXRFAHV-UHFFFAOYSA-N
MW811.12 g/mol
LogP7.61
Rot. Bonds12

About 17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-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]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 162824393) has the molecular formula C50H70N2O7 and a molecular weight of 811.12 g/mol. Its IUPAC name is 17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-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]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
PubChem CID162824393
Molecular FormulaC50H70N2O7
Molecular Weight811.12 g/mol
Exact Mass810.52
IUPAC Name17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILESCC(O)CNC1CC2(CCO)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/C50H70N2O7/c1-28(21-39(56)45-49(7,59-45)36-16-10-15-34(36)30-11-8-13-32(51)22-30)42-37-17-18-41-47(5)24-35(31-12-9-14-33(55)23-31)44(58)46(3,4)43(47)38(52-27-29(2)54)25-50(41,19-20-53)48(37,6)26-40(42)57/h8-9,11-14,22-23,28-29,34-36,38-39,41,43,45,52-56H,10,15-21,24-27,51H2,1-7H3
InChIKeyFPGHCNFRXRFAHV-UHFFFAOYSA-N
XLogP7.61
TPSA165.64 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.12
LogP ≤ 57.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-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]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-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]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 162824393) is 17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-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]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-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]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is CC(O)CNC1CC2(CCO)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]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The InChIKey is FPGHCNFRXRFAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70N2O7/c1-28(21-39(56)45-49(7,59-45)36-16-10-15-34(36)30-11-8-13-32(51)22-30)42-37-17-18-41-47(5)24-35(31-12-9-14-33(55)23-31)44(58)46(3,4)43(47)38(52-27-29(2)54)25-50(41,19-20-53)48(37,6)26-40(42)57/h8-9,11-14,22-23,28-29,34-36,38-39,41,43,45,52-56H,10,15-21,24-27,51H2,1-7H3.
What are the key properties of 17-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-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]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 811.12 g/mol, XLogP of 7.61, 12 rotatable bonds, 6 hydrogen bond donors, and 9 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]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-(2-hydroxypropylamino)-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 162824393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).