(2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol

C34H57NO6 — CID 129103413

IUPAC(2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol
SMILESC[C@@H]1C2=CCC3[C@@](C)(CC[C@]4(C)C(CCCCC(C)(C)N=O)CC[C@@]34C)C2CC[C@@H]1O[C@@H]1O[C@H](CO)C[C@H](O)[C@H]1O
InChIInChI=1S/C34H57NO6/c1-21-24-10-13-28-32(4,25(24)11-12-27(21)41-30-29(38)26(37)19-23(20-36)40-30)17-18-33(5)22(14-16-34(28,33)6)9-7-8-15-31(2,3)35-39/h10,21-23,25-30,36-38H,7-9,11-20H2,1-6H3/t21-,22?,23+,25?,26+,27+,28?,29-,30+,32+,33-,34+/m1/s1
InChIKeyCETKWRCHOBYOIR-LXPOHFLXSA-N
MW575.83 g/mol
LogP6.52
Rot. Bonds9

About (2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol

(2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol (PubChem CID 129103413) has the molecular formula C34H57NO6 and a molecular weight of 575.83 g/mol. Its IUPAC name is (2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol
PubChem CID129103413
Molecular FormulaC34H57NO6
Molecular Weight575.83 g/mol
Exact Mass575.42
IUPAC Name(2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol
SMILESC[C@@H]1C2=CCC3[C@@](C)(CC[C@]4(C)C(CCCCC(C)(C)N=O)CC[C@@]34C)C2CC[C@@H]1O[C@@H]1O[C@H](CO)C[C@H](O)[C@H]1O
InChIInChI=1S/C34H57NO6/c1-21-24-10-13-28-32(4,25(24)11-12-27(21)41-30-29(38)26(37)19-23(20-36)40-30)17-18-33(5)22(14-16-34(28,33)6)9-7-8-15-31(2,3)35-39/h10,21-23,25-30,36-38H,7-9,11-20H2,1-6H3/t21-,22?,23+,25?,26+,27+,28?,29-,30+,32+,33-,34+/m1/s1
InChIKeyCETKWRCHOBYOIR-LXPOHFLXSA-N
XLogP6.52
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.83
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol with MolForge

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Related Compounds

(2S,4S,6S)-2-(hydroxymethyl)-6-[[(3S,4S,9R,13R,14S)-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-ol
CID 129103098
(3S,4S,9R,13R,14S)-3-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(5-hydroxy-5-methylhexyl)-4,9,13,14-tetramethyl-4-phosphanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 129103697
(3S,9R,13R,14S)-3-[(2R,3R,4S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 148790171
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-2-[(3R,6R)-6-[(3S,9R,10S,13R,14S,17R)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175615389
(2R,3R,4S,6S)-6-[[(2S,3R,5S)-3,5-dihydroxyoxan-2-yl]oxymethyl]-2-[[(3S,9R,13R)-17-(5-hydroxy-5-methylhexyl)-4,4,9,13-tetramethyl-1,2,3,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol
CID 129103773
[(2S,4S,6R)-4-aminooxy-6-[[(3S)-17-[5-[(2R,4S,6S)-6-[[(2R,4S,6S)-6-(aminooxymethyl)-4-nitrosooxan-2-yl]oxymethyl]-4-nitrosooxan-2-yl]oxy-6-methyl-6-nitrosoheptan-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-2-yl]methanol
CID 118146515
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3R,6R)-6-[(3S,9R,11R,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174257348
(4R,5S,6S)-2,4,5-trihydroxy-2-methyl-6-[(3S,8R,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
CID 10605422
(3R,4R,6S)-2-methyl-6-[(3S,8R,9R,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
CID 162344875
(3R,4R,5S,6S)-2-methyl-6-[(3S,8R,9R,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
CID 71717038
(2R,3R,4S,5S,6R)-2-[[(3S,9R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-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-(2-hydroxyethyl)oxane-3,4,5-triol
CID 166673176
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,9R,10S,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-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-2-yl]methoxy]oxane-3,4,5-triol
CID 171337406

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol (CID 129103413) is (2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol is C[C@@H]1C2=CCC3[C@@](C)(CC[C@]4(C)C(CCCCC(C)(C)N=O)CC[C@@]34C)C2CC[C@@H]1O[C@@H]1O[C@H](CO)C[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol?
The InChIKey is CETKWRCHOBYOIR-LXPOHFLXSA-N. The full InChI is InChI=1S/C34H57NO6/c1-21-24-10-13-28-32(4,25(24)11-12-27(21)41-30-29(38)26(37)19-23(20-36)40-30)17-18-33(5)22(14-16-34(28,33)6)9-7-8-15-31(2,3)35-39/h10,21-23,25-30,36-38H,7-9,11-20H2,1-6H3/t21-,22?,23+,25?,26+,27+,28?,29-,30+,32+,33-,34+/m1/s1.
What are the key properties of (2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol?
(2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol has a molecular weight of 575.83 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6S)-6-(hydroxymethyl)-2-[[(3S,4R,9S,13R,14S)-4,9,13,14-tetramethyl-17-(5-methyl-5-nitrosohexyl)-1,2,3,4,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol is sourced from PubChem (CID 129103413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).