(2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-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]-6-(hydroxymethyl)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-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]-6-(hydroxymethyl)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-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]-6-(hydroxymethyl)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-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]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 129098309) has the molecular formula C48H82O18 and a molecular weight of 947.17 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-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]-6-(hydroxymethyl)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-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]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID	129098309
Molecular Formula	C48H82O18
Molecular Weight	947.17 g/mol
Exact Mass	946.55
IUPAC Name	(2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-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]-6-(hydroxymethyl)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](CO)[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/C48H82O18/c1-22(10-9-16-44(2,3)60)23-15-17-46(6)29-13-11-24-25(48(29,8)30(51)18-47(23,46)7)12-14-31(45(24,4)5)65-43-40(37(57)33(53)27(20-50)63-43)66-42-39(59)36(56)34(54)28(64-42)21-61-41-38(58)35(55)32(52)26(19-49)62-41/h11,22-23,25-43,49-60H,9-10,12-21H2,1-8H3/t22-,23?,25?,26-,27-,28+,29?,30-,31+,32-,33-,34+,35+,36-,37+,38-,39+,40-,41-,42-,43+,46+,47-,48+/m1/s1
InChIKey	JNMJCXGLPUERHH-KLKRCCKCSA-N
XLogP	-0.03
TPSA	298.14 Å²
H-Bond Donors	12
H-Bond Acceptors	18
Rotatable Bonds	14
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.17
LogP ≤ 5	-0.03
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-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]-6-(hydroxymethyl)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-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]-6-(hydroxymethyl)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-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]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 129098309) is (2R,3R,4S,5S,6R)-2-[[(2S,3R,4R,5S,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-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]-6-(hydroxymethyl)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-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]-6-(hydroxymethyl)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-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]-6-(hydroxymethyl)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](CO)[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-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]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is JNMJCXGLPUERHH-KLKRCCKCSA-N. The full InChI is InChI=1S/C48H82O18/c1-22(10-9-16-44(2,3)60)23-15-17-46(6)29-13-11-24-25(48(29,8)30(51)18-47(23,46)7)12-14-31(45(24,4)5)65-43-40(37(57)33(53)27(20-50)63-43)66-42-39(59)36(56)34(54)28(64-42)21-61-41-38(58)35(55)32(52)26(19-49)62-41/h11,22-23,25-43,49-60H,9-10,12-21H2,1-8H3/t22-,23?,25?,26-,27-,28+,29?,30-,31+,32-,33-,34+,35+,36-,37+,38-,39+,40-,41-,42-,43+,46+,47-,48+/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-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]-6-(hydroxymethyl)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-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]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 129098309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).