[(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate

C30H45NO10 — CID 10415820

About [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate

[(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate (PubChem CID 10415820) has the molecular formula C30H45NO10 and a molecular weight of 579.69 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate
• PubChem CID: 10415820
• Molecular Formula: C30H45NO10
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.30
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H]([C@H]6CCC(=O)OC6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O[N+](=O)[O-])[C@H]1O
• InChI: InChI=1S/C30H45NO10/c1-16-24(33)26(41-31(36)37)25(34)27(39-16)40-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(32)38-15-17/h14,16-17,19-22,24-27,33-35H,4-13,15H2,1-3H3/t16-,17-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1
• InChIKey: FBEVKQBALHXNNR-OTMUYINLSA-N
• XLogP: 3.06
• TPSA: 157.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate (CID 10415820) is [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate is C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H]([C@H]6CCC(=O)OC6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O[N+](=O)[O-])[C@H]1O.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate?

The InChIKey is FBEVKQBALHXNNR-OTMUYINLSA-N. The full InChI is InChI=1S/C30H45NO10/c1-16-24(33)26(41-31(36)37)25(34)27(39-16)40-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(32)38-15-17/h14,16-17,19-22,24-27,33-35H,4-13,15H2,1-3H3/t16-,17-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate?

[(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate has a molecular weight of 579.69 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-6-oxooxan-3-yl]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-4-yl] nitrate is sourced from PubChem (CID 10415820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).