(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol

C35H57N3O8 — CID 129102854

IUPAC(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol
SMILESCC(C)(N=O)[C@H](O)CCCC1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](N=O)[C@H](O)[C@H]5N=O)C4(C)C)[C@]3(C)CC[C@]12C
InChIInChI=1S/C35H57N3O8/c1-31(2)21-11-13-24-33(5,17-18-34(6)20(15-16-35(24,34)7)9-8-10-25(40)32(3,4)38-44)22(21)12-14-26(31)46-30-28(37-43)29(41)27(36-42)23(19-39)45-30/h11,20,22-30,39-41H,8-10,12-19H2,1-7H3/t20?,22?,23-,24?,25-,26+,27-,28-,29+,30+,33+,34-,35+/m1/s1
InChIKeyMWYAYFSQCZLAQV-RIQXLZBFSA-N
MW647.85 g/mol
LogP6.40
Rot. Bonds11

About (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol

(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol (PubChem CID 129102854) has the molecular formula C35H57N3O8 and a molecular weight of 647.85 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol
PubChem CID129102854
Molecular FormulaC35H57N3O8
Molecular Weight647.85 g/mol
Exact Mass647.41
IUPAC Name(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol
SMILESCC(C)(N=O)[C@H](O)CCCC1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](N=O)[C@H](O)[C@H]5N=O)C4(C)C)[C@]3(C)CC[C@]12C
InChIInChI=1S/C35H57N3O8/c1-31(2)21-11-13-24-33(5,17-18-34(6)20(15-16-35(24,34)7)9-8-10-25(40)32(3,4)38-44)22(21)12-14-26(31)46-30-28(37-43)29(41)27(36-42)23(19-39)45-30/h11,20,22-30,39-41H,8-10,12-19H2,1-7H3/t20?,22?,23-,24?,25-,26+,27-,28-,29+,30+,33+,34-,35+/m1/s1
InChIKeyMWYAYFSQCZLAQV-RIQXLZBFSA-N
XLogP6.40
TPSA167.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.85
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol?
The IUPAC name of (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol (CID 129102854) is (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol.
What is the SMILES notation for (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol?
The canonical SMILES for (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol is CC(C)(N=O)[C@H](O)CCCC1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](N=O)[C@H](O)[C@H]5N=O)C4(C)C)[C@]3(C)CC[C@]12C.
What is the InChIKey of (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol?
The InChIKey is MWYAYFSQCZLAQV-RIQXLZBFSA-N. The full InChI is InChI=1S/C35H57N3O8/c1-31(2)21-11-13-24-33(5,17-18-34(6)20(15-16-35(24,34)7)9-8-10-25(40)32(3,4)38-44)22(21)12-14-26(31)46-30-28(37-43)29(41)27(36-42)23(19-39)45-30/h11,20,22-30,39-41H,8-10,12-19H2,1-7H3/t20?,22?,23-,24?,25-,26+,27-,28-,29+,30+,33+,34-,35+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol?
(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol has a molecular weight of 647.85 g/mol, XLogP of 6.40, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,13R,14S)-17-[(4R)-4-hydroxy-5-methyl-5-nitrosohexyl]-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-dinitrosooxan-4-ol is sourced from PubChem (CID 129102854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).