(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C42H71NO15 — CID 129102858

IUPAC(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[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]([N+](=O)[O-])[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIInChI=1S/C42H71NO15/c1-20(9-13-27(45)39(4,5)52)21-15-16-40(6)26-12-10-22-23(42(26,8)28(46)17-41(21,40)7)11-14-29(38(22,2)3)58-37-33(49)30(43(53)54)31(47)25(57-37)19-55-36-35(51)34(50)32(48)24(18-44)56-36/h10,20-21,23-37,44-52H,9,11-19H2,1-8H3/t20-,21?,23?,24-,25-,26?,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37+,40+,41-,42+/m1/s1
InChIKeyMSNHCSJEKYZDNC-HEALUYCGSA-N
MW830.02 g/mol
LogP1.40
Rot. Bonds12

About (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 129102858) has the molecular formula C42H71NO15 and a molecular weight of 830.02 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID129102858
Molecular FormulaC42H71NO15
Molecular Weight830.02 g/mol
Exact Mass829.48
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[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]([N+](=O)[O-])[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIInChI=1S/C42H71NO15/c1-20(9-13-27(45)39(4,5)52)21-15-16-40(6)26-12-10-22-23(42(26,8)28(46)17-41(21,40)7)11-14-29(38(22,2)3)58-37-33(49)30(43(53)54)31(47)25(57-37)19-55-36-35(51)34(50)32(48)24(18-44)56-36/h10,20-21,23-37,44-52H,9,11-19H2,1-8H3/t20-,21?,23?,24-,25-,26?,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37+,40+,41-,42+/m1/s1
InChIKeyMSNHCSJEKYZDNC-HEALUYCGSA-N
XLogP1.40
TPSA262.13 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.02
LogP ≤ 51.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-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-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 129102858) is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[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]([N+](=O)[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-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MSNHCSJEKYZDNC-HEALUYCGSA-N. The full InChI is InChI=1S/C42H71NO15/c1-20(9-13-27(45)39(4,5)52)21-15-16-40(6)26-12-10-22-23(42(26,8)28(46)17-41(21,40)7)11-14-29(38(22,2)3)58-37-33(49)30(43(53)54)31(47)25(57-37)19-55-36-35(51)34(50)32(48)24(18-44)56-36/h10,20-21,23-37,44-52H,9,11-19H2,1-8H3/t20-,21?,23?,24-,25-,26?,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37+,40+,41-,42+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 830.02 g/mol, XLogP of 1.40, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-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]-3,5-dihydroxy-4-nitrooxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 129102858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).