(8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C18H23N3O — CID 46228162

IUPAC(8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)c(N=[N+]=[N-])cc3[C@H]1CC2
InChIInChI=1S/C18H23N3O/c1-18-7-2-3-15(18)13-5-4-11-9-17(22)16(20-21-19)10-14(11)12(13)6-8-18/h9-10,12-13,15,22H,2-8H2,1H3/t12-,13+,15-,18-/m0/s1
InChIKeyDQOVEBAVULNCGX-HRJSJKBJSA-N
MW297.40 g/mol
LogP5.58
Rot. Bonds1

About (8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 46228162) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID46228162
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)c(N=[N+]=[N-])cc3[C@H]1CC2
InChIInChI=1S/C18H23N3O/c1-18-7-2-3-15(18)13-5-4-11-9-17(22)16(20-21-19)10-14(11)12(13)6-8-18/h9-10,12-13,15,22H,2-8H2,1H3/t12-,13+,15-,18-/m0/s1
InChIKeyDQOVEBAVULNCGX-HRJSJKBJSA-N
XLogP5.58
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.40
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze (8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 46228162) is (8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)c(N=[N+]=[N-])cc3[C@H]1CC2.
What is the InChIKey of (8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is DQOVEBAVULNCGX-HRJSJKBJSA-N. The full InChI is InChI=1S/C18H23N3O/c1-18-7-2-3-15(18)13-5-4-11-9-17(22)16(20-21-19)10-14(11)12(13)6-8-18/h9-10,12-13,15,22H,2-8H2,1H3/t12-,13+,15-,18-/m0/s1.
What are the key properties of (8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 297.40 g/mol, XLogP of 5.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 46228162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).