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

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

About (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(2-hydroxyethyl)-2-[[(3S,9R,11R,13R,14S)-11-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(2-hydroxyethyl)-2-[[(3S,9R,11R,13R,14S)-11-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 166673102) has the molecular formula C49H84O18 and a molecular weight of 961.19 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(2-hydroxyethyl)-2-[[(3S,9R,11R,13R,14S)-11-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name	(2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(2-hydroxyethyl)-2-[[(3S,9R,11R,13R,14S)-11-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID	166673102
Molecular Formula	C49H84O18
Molecular Weight	961.19 g/mol
Exact Mass	960.57
IUPAC Name	(2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(2-hydroxyethyl)-2-[[(3S,9R,11R,13R,14S)-11-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES	C[C@H](CCCC(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CCO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChI	InChI=1S/C49H84O18/c1-23(10-9-17-45(2,3)61)24-15-18-47(6)30-13-11-25-26(49(30,8)31(52)20-48(24,47)7)12-14-32(46(25,4)5)66-44-41(38(58)33(53)27(63-44)16-19-50)67-43-40(60)37(57)35(55)29(65-43)22-62-42-39(59)36(56)34(54)28(21-51)64-42/h11,23-24,26-44,50-61H,9-10,12-22H2,1-8H3/t23-,24?,26?,27-,28-,29+,30?,31-,32+,33-,34-,35+,36+,37-,38+,39-,40+,41-,42-,43-,44+,47+,48-,49+/m1/s1
InChIKey	USXZRSNBQOYFJU-GMFFNKFOSA-N
XLogP	0.36
TPSA	298.14 Å²
H-Bond Donors	12
H-Bond Acceptors	18
Rotatable Bonds	15
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.19
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(2-hydroxyethyl)-2-[[(3S,9R,11R,13R,14S)-11-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(2-hydroxyethyl)-2-[[(3S,9R,11R,13R,14S)-11-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 166673102) is (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(2-hydroxyethyl)-2-[[(3S,9R,11R,13R,14S)-11-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(2-hydroxyethyl)-2-[[(3S,9R,11R,13R,14S)-11-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](CCCC(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CCO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(2-hydroxyethyl)-2-[[(3S,9R,11R,13R,14S)-11-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is USXZRSNBQOYFJU-GMFFNKFOSA-N. The full InChI is InChI=1S/C49H84O18/c1-23(10-9-17-45(2,3)61)24-15-18-47(6)30-13-11-25-26(49(30,8)31(52)20-48(24,47)7)12-14-32(46(25,4)5)66-44-41(38(58)33(53)27(63-44)16-19-50)67-43-40(60)37(57)35(55)29(65-43)22-62-42-39(59)36(56)34(54)28(21-51)64-42/h11,23-24,26-44,50-61H,9-10,12-22H2,1-8H3/t23-,24?,26?,27-,28-,29+,30?,31-,32+,33-,34-,35+,36+,37-,38+,39-,40+,41-,42-,43-,44+,47+,48-,49+/m1/s1.

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

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(2-hydroxyethyl)-2-[[(3S,9R,11R,13R,14S)-11-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 166673102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).