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

C50H70N2O7 — CID 162824394

IUPAC(2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILESC[C@H](O)CN[C@H]1C[C@@]2(CCO)[C@@H](CCC3=C([C@H](C)C[C@@H](O)[C@@H]4O[C@]4(C)[C@H]4CCC[C@H]4c4cccc(N)c4)C(=O)C[C@@]32C)[C@@]2(C)C[C@@H](c3cccc(O)c3)C(=O)C(C)(C)[C@H]12
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/t28-,29+,34+,35+,36+,38+,39-,41+,43+,45+,47-,48+,49-,50+/m1/s1
InChIKeyFPGHCNFRXRFAHV-OEVXXWKESA-N
MW811.12 g/mol
LogP7.61
Rot. Bonds12

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

(2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 162824394) has the molecular formula C50H70N2O7 and a molecular weight of 811.12 g/mol. Its IUPAC name is (2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

Molecular Properties

Compound Name(2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
PubChem CID162824394
Molecular FormulaC50H70N2O7
Molecular Weight811.12 g/mol
Exact Mass810.52
IUPAC Name(2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILESC[C@H](O)CN[C@H]1C[C@@]2(CCO)[C@@H](CCC3=C([C@H](C)C[C@@H](O)[C@@H]4O[C@]4(C)[C@H]4CCC[C@H]4c4cccc(N)c4)C(=O)C[C@@]32C)[C@@]2(C)C[C@@H](c3cccc(O)c3)C(=O)C(C)(C)[C@H]12
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/t28-,29+,34+,35+,36+,38+,39-,41+,43+,45+,47-,48+,49-,50+/m1/s1
InChIKeyFPGHCNFRXRFAHV-OEVXXWKESA-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 (2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-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 (2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-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 (2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 162824394) is (2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-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 (2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-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 (2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is C[C@H](O)CN[C@H]1C[C@@]2(CCO)[C@@H](CCC3=C([C@H](C)C[C@@H](O)[C@@H]4O[C@]4(C)[C@H]4CCC[C@H]4c4cccc(N)c4)C(=O)C[C@@]32C)[C@@]2(C)C[C@@H](c3cccc(O)c3)C(=O)C(C)(C)[C@H]12.
What is the InChIKey of (2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-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-OEVXXWKESA-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/t28-,29+,34+,35+,36+,38+,39-,41+,43+,45+,47-,48+,49-,50+/m1/s1.
What are the key properties of (2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
(2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-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 (2S,5R,6S,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-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 162824394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).