(3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]

C21H33N3O2 — CID 156624790

About (3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]

(3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] (PubChem CID 156624790) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane].

Molecular Properties

• Compound Name: (3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
• PubChem CID: 156624790
• Molecular Formula: C21H33N3O2
• Molecular Weight: 359.51 g/mol
• Exact Mass: 359.26
• IUPAC Name: (3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
• SMILES: C[C@]12CC[C@H](N=[N+]=[N-])CC1CC[C@@H]1C2CC[C@@]2(C)[C@H]1CCC21OCCO1
• InChI: InChI=1S/C21H33N3O2/c1-19-8-5-15(23-24-22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)25-11-12-26-21/h14-18H,3-13H2,1-2H3/t14?,15-,16+,17?,18-,19-,20-/m0/s1
• InChIKey: FVZXGRBQLKPKFE-GWSBQFQASA-N
• XLogP: 5.45
• TPSA: 67.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.51
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]?

The IUPAC name of (3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] (CID 156624790) is (3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane].

What is the SMILES notation for (3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]?

The canonical SMILES for (3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] is C[C@]12CC[C@H](N=[N+]=[N-])CC1CC[C@@H]1C2CC[C@@]2(C)[C@H]1CCC21OCCO1.

What is the InChIKey of (3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]?

The InChIKey is FVZXGRBQLKPKFE-GWSBQFQASA-N. The full InChI is InChI=1S/C21H33N3O2/c1-19-8-5-15(23-24-22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)25-11-12-26-21/h14-18H,3-13H2,1-2H3/t14?,15-,16+,17?,18-,19-,20-/m0/s1.

What are the key properties of (3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]?

(3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] has a molecular weight of 359.51 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,10S,13S,14S)-3-azido-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] is sourced from PubChem (CID 156624790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).