[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate

C30H36N4O6 — CID 127048846

IUPAC[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate
SMILESC[C@]12CC[C@H](OC(=O)Cn3cc(COc4ccccc4[N+](=O)[O-])nn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C30H36N4O6/c1-29-13-11-21(15-19(29)7-8-22-23-9-10-27(35)30(23,2)14-12-24(22)29)40-28(36)17-33-16-20(31-32-33)18-39-26-6-4-3-5-25(26)34(37)38/h3-7,16,21-24H,8-15,17-18H2,1-2H3/t21-,22-,23-,24-,29-,30-/m0/s1
InChIKeyKBMLGPGODLKSJB-CNRUGTJDSA-N
MW548.64 g/mol
LogP5.21
Rot. Bonds7

About [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate (PubChem CID 127048846) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate
PubChem CID127048846
Molecular FormulaC30H36N4O6
Molecular Weight548.64 g/mol
Exact Mass548.26
IUPAC Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate
SMILESC[C@]12CC[C@H](OC(=O)Cn3cc(COc4ccccc4[N+](=O)[O-])nn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C30H36N4O6/c1-29-13-11-21(15-19(29)7-8-22-23-9-10-27(35)30(23,2)14-12-24(22)29)40-28(36)17-33-16-20(31-32-33)18-39-26-6-4-3-5-25(26)34(37)38/h3-7,16,21-24H,8-15,17-18H2,1-2H3/t21-,22-,23-,24-,29-,30-/m0/s1
InChIKeyKBMLGPGODLKSJB-CNRUGTJDSA-N
XLogP5.21
TPSA126.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate (CID 127048846) is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate is C[C@]12CC[C@H](OC(=O)Cn3cc(COc4ccccc4[N+](=O)[O-])nn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate?
The InChIKey is KBMLGPGODLKSJB-CNRUGTJDSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-29-13-11-21(15-19(29)7-8-22-23-9-10-27(35)30(23,2)14-12-24(22)29)40-28(36)17-33-16-20(31-32-33)18-39-26-6-4-3-5-25(26)34(37)38/h3-7,16,21-24H,8-15,17-18H2,1-2H3/t21-,22-,23-,24-,29-,30-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate?
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate has a molecular weight of 548.64 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]acetate is sourced from PubChem (CID 127048846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).