(2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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

C51H69NO6 — CID 163101765

IUPAC(2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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
SMILESCC1(C)C(=O)[C@H](c2cccc(O)c2)C[C@@]2(C)[C@H]3CCC4=C([C@@H](C[C@@H](O)[C@@H]5O[C@]5(C)[C@H]5CCC[C@H]5c5cccc(N)c5)C5CCCCC5)C(=O)C[C@]4(C)[C@]3(C)C[C@H](O)[C@@H]12
InChIInChI=1S/C51H69NO6/c1-47(2)44-41(56)28-50(5)42(48(44,3)26-36(45(47)57)31-16-11-18-33(53)24-31)22-21-38-43(40(55)27-49(38,50)4)35(29-13-8-7-9-14-29)25-39(54)46-51(6,58-46)37-20-12-19-34(37)30-15-10-17-32(52)23-30/h10-11,15-18,23-24,29,34-37,39,41-42,44,46,53-54,56H,7-9,12-14,19-22,25-28,52H2,1-6H3/t34-,35-,36-,37-,39+,41-,42+,44-,46-,48-,49-,50+,51+/m0/s1
InChIKeyUNWLRNLDZBJJNG-UBQAVVRWSA-N
MW792.11 g/mol
LogP9.82
Rot. Bonds8

About (2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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

(2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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 163101765) has the molecular formula C51H69NO6 and a molecular weight of 792.11 g/mol. Its IUPAC name is (2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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(2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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 CID163101765
Molecular FormulaC51H69NO6
Molecular Weight792.11 g/mol
Exact Mass791.51
IUPAC Name(2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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
SMILESCC1(C)C(=O)[C@H](c2cccc(O)c2)C[C@@]2(C)[C@H]3CCC4=C([C@@H](C[C@@H](O)[C@@H]5O[C@]5(C)[C@H]5CCC[C@H]5c5cccc(N)c5)C5CCCCC5)C(=O)C[C@]4(C)[C@]3(C)C[C@H](O)[C@@H]12
InChIInChI=1S/C51H69NO6/c1-47(2)44-41(56)28-50(5)42(48(44,3)26-36(45(47)57)31-16-11-18-33(53)24-31)22-21-38-43(40(55)27-49(38,50)4)35(29-13-8-7-9-14-29)25-39(54)46-51(6,58-46)37-20-12-19-34(37)30-15-10-17-32(52)23-30/h10-11,15-18,23-24,29,34-37,39,41-42,44,46,53-54,56H,7-9,12-14,19-22,25-28,52H2,1-6H3/t34-,35-,36-,37-,39+,41-,42+,44-,46-,48-,49-,50+,51+/m0/s1
InChIKeyUNWLRNLDZBJJNG-UBQAVVRWSA-N
XLogP9.82
TPSA133.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.11
LogP ≤ 59.82
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 (2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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 (2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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 (2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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 163101765) is (2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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 (2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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 (2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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 CC1(C)C(=O)[C@H](c2cccc(O)c2)C[C@@]2(C)[C@H]3CCC4=C([C@@H](C[C@@H](O)[C@@H]5O[C@]5(C)[C@H]5CCC[C@H]5c5cccc(N)c5)C5CCCCC5)C(=O)C[C@]4(C)[C@]3(C)C[C@H](O)[C@@H]12.
What is the InChIKey of (2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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 UNWLRNLDZBJJNG-UBQAVVRWSA-N. The full InChI is InChI=1S/C51H69NO6/c1-47(2)44-41(56)28-50(5)42(48(44,3)26-36(45(47)57)31-16-11-18-33(53)24-31)22-21-38-43(40(55)27-49(38,50)4)35(29-13-8-7-9-14-29)25-39(54)46-51(6,58-46)37-20-12-19-34(37)30-15-10-17-32(52)23-30/h10-11,15-18,23-24,29,34-37,39,41-42,44,46,53-54,56H,7-9,12-14,19-22,25-28,52H2,1-6H3/t34-,35-,36-,37-,39+,41-,42+,44-,46-,48-,49-,50+,51+/m0/s1.
What are the key properties of (2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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?
(2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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 792.11 g/mol, XLogP of 9.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S,8R,9R,10S,14R)-17-[(1S,3R)-3-[(2S,3R)-3-[(1S,2R)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-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 163101765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).