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

C53H74N2O6 — CID 162827237

IUPAC(2S,5R,6S,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-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(C)[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(C3CCCC3)C[C@@H](c3cccc(O)c3)C(=O)C(C)(C)[C@H]12
InChIInChI=1S/C53H74N2O6/c1-30(23-42(58)48-52(7,61-48)39-20-12-19-37(39)32-13-10-17-35(54)24-32)45-40-21-22-44-51(6,50(40,5)28-43(45)59)27-41(55-29-31(2)56)46-49(3,4)47(60)38(33-14-11-18-36(57)25-33)26-53(44,46)34-15-8-9-16-34/h10-11,13-14,17-18,24-25,30-31,34,37-39,41-42,44,46,48,55-58H,8-9,12,15-16,19-23,26-29,54H2,1-7H3/t30-,31+,37+,38+,39-,41+,42-,44+,46+,48-,50+,51+,52-,53-/m1/s1
InChIKeyIJSGMRFYIBVXHA-NSYRETNDSA-N
MW835.18 g/mol
LogP9.41
Rot. Bonds11

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

(2S,5R,6S,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 162827237) has the molecular formula C53H74N2O6 and a molecular weight of 835.18 g/mol. Its IUPAC name is (2S,5R,6S,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

Molecular Properties

Compound Name(2S,5R,6S,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
PubChem CID162827237
Molecular FormulaC53H74N2O6
Molecular Weight835.18 g/mol
Exact Mass834.55
IUPAC Name(2S,5R,6S,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-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(C)[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(C3CCCC3)C[C@@H](c3cccc(O)c3)C(=O)C(C)(C)[C@H]12
InChIInChI=1S/C53H74N2O6/c1-30(23-42(58)48-52(7,61-48)39-20-12-19-37(39)32-13-10-17-35(54)24-32)45-40-21-22-44-51(6,50(40,5)28-43(45)59)27-41(55-29-31(2)56)46-49(3,4)47(60)38(33-14-11-18-36(57)25-33)26-53(44,46)34-15-8-9-16-34/h10-11,13-14,17-18,24-25,30-31,34,37-39,41-42,44,46,48,55-58H,8-9,12,15-16,19-23,26-29,54H2,1-7H3/t30-,31+,37+,38+,39-,41+,42-,44+,46+,48-,50+,51+,52-,53-/m1/s1
InChIKeyIJSGMRFYIBVXHA-NSYRETNDSA-N
XLogP9.41
TPSA145.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.18
LogP ≤ 59.41
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,6S,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-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,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The IUPAC name of (2S,5R,6S,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 162827237) is (2S,5R,6S,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-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,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The canonical SMILES for (2S,5R,6S,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-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(C)[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(C3CCCC3)C[C@@H](c3cccc(O)c3)C(=O)C(C)(C)[C@H]12.
What is the InChIKey of (2S,5R,6S,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The InChIKey is IJSGMRFYIBVXHA-NSYRETNDSA-N. The full InChI is InChI=1S/C53H74N2O6/c1-30(23-42(58)48-52(7,61-48)39-20-12-19-37(39)32-13-10-17-35(54)24-32)45-40-21-22-44-51(6,50(40,5)28-43(45)59)27-41(55-29-31(2)56)46-49(3,4)47(60)38(33-14-11-18-36(57)25-33)26-53(44,46)34-15-8-9-16-34/h10-11,13-14,17-18,24-25,30-31,34,37-39,41-42,44,46,48,55-58H,8-9,12,15-16,19-23,26-29,54H2,1-7H3/t30-,31+,37+,38+,39-,41+,42-,44+,46+,48-,50+,51+,52-,53-/m1/s1.
What are the key properties of (2S,5R,6S,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
(2S,5R,6S,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 835.18 g/mol, XLogP of 9.41, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S,8S,9R,10R,14R)-17-[(2R,4R)-4-[(2R,3R)-3-[(1R,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-10-cyclopentyl-2-(3-hydroxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 162827237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).