(2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C55H75NO7 — CID 53260840

About (2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 53260840) has the molecular formula C55H75NO7 and a molecular weight of 862.21 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• PubChem CID: 53260840
• Molecular Formula: C55H75NO7
• Molecular Weight: 862.21 g/mol
• Exact Mass: 861.55
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](COCc6ccccc6)[C@@H](OCc6ccccc6)[C@H](OCc6ccccc6)[C@H]5C[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C55H75NO7/c1-38(2)16-15-17-39(3)47-26-27-48-45-25-24-43-32-44(28-30-54(43,4)49(45)29-31-55(47,48)5)62-53-46(33-56(57)58)51(60-35-41-20-11-7-12-21-41)52(61-36-42-22-13-8-14-23-42)50(63-53)37-59-34-40-18-9-6-10-19-40/h6-14,18-24,38-39,44-53H,15-17,25-37H2,1-5H3/t39-,44+,45+,46-,47-,48+,49+,50-,51-,52-,53+,54+,55-/m1/s1
• InChIKey: HSWQXIBMLXWUIM-RNKLHRNKSA-N
• XLogP: 12.42
• TPSA: 89.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.21
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 53260840) is (2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](COCc6ccccc6)[C@@H](OCc6ccccc6)[C@H](OCc6ccccc6)[C@H]5C[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The InChIKey is HSWQXIBMLXWUIM-RNKLHRNKSA-N. The full InChI is InChI=1S/C55H75NO7/c1-38(2)16-15-17-39(3)47-26-27-48-45-25-24-43-32-44(28-30-54(43,4)49(45)29-31-55(47,48)5)62-53-46(33-56(57)58)51(60-35-41-20-11-7-12-21-41)52(61-36-42-22-13-8-14-23-42)50(63-53)37-59-34-40-18-9-6-10-19-40/h6-14,18-24,38-39,44-53H,15-17,25-37H2,1-5H3/t39-,44+,45+,46-,47-,48+,49+,50-,51-,52-,53+,54+,55-/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

(2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 862.21 g/mol, XLogP of 12.42, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-(nitromethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 53260840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).