[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C29H49N3O3 — CID 156579184

IUPAC[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H](O)[C@@]2(N=[N+]=[N-])C1
InChIInChI=1S/C29H49N3O3/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(34)29(31-32-30)17-21(35-20(4)33)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26,34H,7-17H2,1-6H3/t19?,21-,22-,23+,24-,25-,26+,27+,28+,29-/m0/s1
InChIKeyQLDXCOREVODNPZ-PATWQHOFSA-N
MW487.73 g/mol
LogP7.44
Rot. Bonds7

About [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 156579184) has the molecular formula C29H49N3O3 and a molecular weight of 487.73 g/mol. Its IUPAC name is [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID156579184
Molecular FormulaC29H49N3O3
Molecular Weight487.73 g/mol
Exact Mass487.38
IUPAC Name[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H](O)[C@@]2(N=[N+]=[N-])C1
InChIInChI=1S/C29H49N3O3/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(34)29(31-32-30)17-21(35-20(4)33)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26,34H,7-17H2,1-6H3/t19?,21-,22-,23+,24-,25-,26+,27+,28+,29-/m0/s1
InChIKeyQLDXCOREVODNPZ-PATWQHOFSA-N
XLogP7.44
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(3R,5R,6S,8R,9R,10R,13S,14R,17R)-5-bromo-6-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031686
[(5R,10R,13R)-5-bromo-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 171036735
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
[(3R,5R,6R,8R,9S,10R,13S,14S,17R)-5-hydroxy-6-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030949
[(3S,4S,5S,6R,8S,9S,10R,13R,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54578329
[(3R,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030702
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-propoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54577898

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 156579184) is [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H](O)[C@@]2(N=[N+]=[N-])C1.
What is the InChIKey of [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is QLDXCOREVODNPZ-PATWQHOFSA-N. The full InChI is InChI=1S/C29H49N3O3/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(34)29(31-32-30)17-21(35-20(4)33)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26,34H,7-17H2,1-6H3/t19?,21-,22-,23+,24-,25-,26+,27+,28+,29-/m0/s1.
What are the key properties of [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 487.73 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 156579184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).