(2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol — IUPAC name, SMILES, InChIKey & properties

Name: (2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 46211015) has the molecular formula C42H70O13 and a molecular weight of 783.01 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name	(2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID	46211015
Molecular Formula	C42H70O13
Molecular Weight	783.01 g/mol
Exact Mass	782.48
IUPAC Name	(2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol
SMILES	C[C@@H]1O[C@@H](OC(C)(C)/C=C/C[C@](C)(O)[C@H]2CC[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)[C@@H](O)C[C@]23C)[C@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C42H70O13/c1-21-29(45)31(47)34(50)36(52-21)55-37(2,3)16-10-17-41(8,51)25-15-18-39(6)26-13-11-22-23(42(26,9)27(44)19-40(25,39)7)12-14-28(38(22,4)5)54-35-33(49)32(48)30(46)24(20-43)53-35/h10-11,16,21,23-36,43-51H,12-15,17-20H2,1-9H3/b16-10+/t21-,23+,24+,25-,26-,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,39-,40+,41-,42-/m0/s1
InChIKey	YPMVCQPCLRLUQR-OEGUSSEYSA-N
XLogP	2.07
TPSA	218.99 Å²
H-Bond Donors	9
H-Bond Acceptors	13
Rotatable Bonds	9
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.01
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol (CID 46211015) is (2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](OC(C)(C)/C=C/C[C@](C)(O)[C@H]2CC[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)[C@@H](O)C[C@]23C)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is YPMVCQPCLRLUQR-OEGUSSEYSA-N. The full InChI is InChI=1S/C42H70O13/c1-21-29(45)31(47)34(50)36(52-21)55-37(2,3)16-10-17-41(8,51)25-15-18-39(6)26-13-11-22-23(42(26,9)27(44)19-40(25,39)7)12-14-28(38(22,4)5)54-35-33(49)32(48)30(46)24(20-43)53-35/h10-11,16,21,23-36,43-51H,12-15,17-20H2,1-9H3/b16-10+/t21-,23+,24+,25-,26-,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,39-,40+,41-,42-/m0/s1.

What are the key properties of (2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol?

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(E,6S)-6-hydroxy-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-en-2-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 46211015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).