(2S,3R,4R,5R,6R)-3-azido-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]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C54H73N3O5 — CID 132609396

About (2S,3R,4R,5R,6R)-3-azido-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]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3R,4R,5R,6R)-3-azido-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]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 132609396) has the molecular formula C54H73N3O5 and a molecular weight of 844.19 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-3-azido-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]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-3-azido-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]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• PubChem CID: 132609396
• Molecular Formula: C54H73N3O5
• Molecular Weight: 844.19 g/mol
• Exact Mass: 843.56
• IUPAC Name: (2S,3R,4R,5R,6R)-3-azido-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]-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]5N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C54H73N3O5/c1-37(2)16-15-17-38(3)45-26-27-46-44-25-24-42-32-43(28-30-53(42,4)47(44)29-31-54(45,46)5)61-52-49(56-57-55)51(60-35-41-22-13-8-14-23-41)50(59-34-40-20-11-7-12-21-40)48(62-52)36-58-33-39-18-9-6-10-19-39/h6-14,18-24,37-38,43-52H,15-17,25-36H2,1-5H3/t38-,43+,44+,45-,46+,47+,48-,49-,50+,51-,52+,53+,54-/m1/s1
• InChIKey: VTTJMINQPSMBTC-CPFQZOCBSA-N
• XLogP: 13.20
• TPSA: 94.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.19
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-3-azido-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]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The IUPAC name of (2S,3R,4R,5R,6R)-3-azido-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]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 132609396) is (2S,3R,4R,5R,6R)-3-azido-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]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

What is the SMILES notation for (2S,3R,4R,5R,6R)-3-azido-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]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The canonical SMILES for (2S,3R,4R,5R,6R)-3-azido-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]-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]5N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S,3R,4R,5R,6R)-3-azido-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]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The InChIKey is VTTJMINQPSMBTC-CPFQZOCBSA-N. The full InChI is InChI=1S/C54H73N3O5/c1-37(2)16-15-17-38(3)45-26-27-46-44-25-24-42-32-43(28-30-53(42,4)47(44)29-31-54(45,46)5)61-52-49(56-57-55)51(60-35-41-22-13-8-14-23-41)50(59-34-40-20-11-7-12-21-40)48(62-52)36-58-33-39-18-9-6-10-19-39/h6-14,18-24,37-38,43-52H,15-17,25-36H2,1-5H3/t38-,43+,44+,45-,46+,47+,48-,49-,50+,51-,52+,53+,54-/m1/s1.

What are the key properties of (2S,3R,4R,5R,6R)-3-azido-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]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

(2S,3R,4R,5R,6R)-3-azido-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]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 844.19 g/mol, XLogP of 13.20, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-3-azido-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]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 132609396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).