(2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol

C39H69N3O4Si — CID 11227678

About (2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol

(2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol (PubChem CID 11227678) has the molecular formula C39H69N3O4Si and a molecular weight of 672.08 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol
• PubChem CID: 11227678
• Molecular Formula: C39H69N3O4Si
• Molecular Weight: 672.08 g/mol
• Exact Mass: 671.51
• IUPAC Name: (2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol
• 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](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C39H69N3O4Si/c1-24(2)13-12-14-25(3)30-17-18-31-29-16-15-27-23-28(19-21-38(27,8)32(29)20-22-39(30,31)9)45-36-34(43)33(41-42-40)35(26(4)44-36)46-47(10,11)37(5,6)7/h15,24-26,28-36,43H,12-14,16-23H2,1-11H3/t25-,26-,28+,29+,30-,31+,32+,33-,34+,35-,36+,38+,39-/m1/s1
• InChIKey: ZPRAIMJUZMGWRX-REIAYPNQSA-N
• XLogP: 10.59
• TPSA: 96.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.08
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol?

The IUPAC name of (2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol (CID 11227678) is (2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol.

What is the SMILES notation for (2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol?

The canonical SMILES for (2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol 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](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol?

The InChIKey is ZPRAIMJUZMGWRX-REIAYPNQSA-N. The full InChI is InChI=1S/C39H69N3O4Si/c1-24(2)13-12-14-25(3)30-17-18-31-29-16-15-27-23-28(19-21-38(27,8)32(29)20-22-39(30,31)9)45-36-34(43)33(41-42-40)35(26(4)44-36)46-47(10,11)37(5,6)7/h15,24-26,28-36,43H,12-14,16-23H2,1-11H3/t25-,26-,28+,29+,30-,31+,32+,33-,34+,35-,36+,38+,39-/m1/s1.

What are the key properties of (2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol?

(2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol has a molecular weight of 672.08 g/mol, XLogP of 10.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-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]-6-methyloxan-3-ol is sourced from PubChem (CID 11227678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).