(2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol — IUPAC name, SMILES, InChIKey & properties

Name: (2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol (PubChem CID 170229577) has the molecular formula C54H92O22 and a molecular weight of 1093.31 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name	(2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol
PubChem CID	170229577
Molecular Formula	C54H92O22
Molecular Weight	1093.31 g/mol
Exact Mass	1092.61
IUPAC Name	(2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol
SMILES	C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)C[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CCO[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/C54H92O22/c1-24(9-13-36(51(4,5)68)76-49-45(67)42(64)39(61)32(74-49)23-71-46-29(57)19-25(56)22-70-46)26-15-17-52(6)33-12-10-27-28(54(33,8)34(58)20-53(26,52)7)11-14-35(50(27,2)3)75-48-44(66)40(62)37(59)30(72-48)16-18-69-47-43(65)41(63)38(60)31(21-55)73-47/h10,24-26,28-49,55-68H,9,11-23H2,1-8H3/t24-,25+,26?,28?,29-,30-,31-,32-,33?,34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46+,47-,48+,49+,52+,53-,54+/m1/s1
InChIKey	XMQZCAXCTIACSY-KWDTVIKSSA-N
XLogP	-1.17
TPSA	357.06 Å²
H-Bond Donors	14
H-Bond Acceptors	22
Rotatable Bonds	17
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.31
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]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-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol (CID 170229577) is (2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol is C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)C[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CCO[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-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol?

The InChIKey is XMQZCAXCTIACSY-KWDTVIKSSA-N. The full InChI is InChI=1S/C54H92O22/c1-24(9-13-36(51(4,5)68)76-49-45(67)42(64)39(61)32(74-49)23-71-46-29(57)19-25(56)22-70-46)26-15-17-52(6)33-12-10-27-28(54(33,8)34(58)20-53(26,52)7)11-14-35(50(27,2)3)75-48-44(66)40(62)37(59)30(72-48)16-18-69-47-43(65)41(63)38(60)31(21-55)73-47/h10,24-26,28-49,55-68H,9,11-23H2,1-8H3/t24-,25+,26?,28?,29-,30-,31-,32-,33?,34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46+,47-,48+,49+,52+,53-,54+/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol?

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxane-3,4,5-triol is sourced from PubChem (CID 170229577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).