[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate

C31H44N2O4 — CID 56847682

IUPAC[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate
SMILESC[C@]12CC[C@H](OC(=O)N3CCCCNCC3)C[C@H]1CC[C@H]1C3=CC[C@H](c4ccc(=O)oc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C31H44N2O4/c1-30-13-11-23(37-29(35)33-17-4-3-15-32-16-18-33)19-22(30)6-7-24-26-9-8-25(21-5-10-28(34)36-20-21)31(26,2)14-12-27(24)30/h5,9-10,20,22-25,27,32H,3-4,6-8,11-19H2,1-2H3/t22-,23+,24+,25-,27+,30+,31-/m1/s1
InChIKeyFZHNRZGNENCHFO-JNQJTWGUSA-N
MW508.70 g/mol
LogP5.88
Rot. Bonds2

About [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate

[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate (PubChem CID 56847682) has the molecular formula C31H44N2O4 and a molecular weight of 508.70 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate
PubChem CID56847682
Molecular FormulaC31H44N2O4
Molecular Weight508.70 g/mol
Exact Mass508.33
IUPAC Name[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate
SMILESC[C@]12CC[C@H](OC(=O)N3CCCCNCC3)C[C@H]1CC[C@H]1C3=CC[C@H](c4ccc(=O)oc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C31H44N2O4/c1-30-13-11-23(37-29(35)33-17-4-3-15-32-16-18-33)19-22(30)6-7-24-26-9-8-25(21-5-10-28(34)36-20-21)31(26,2)14-12-27(24)30/h5,9-10,20,22-25,27,32H,3-4,6-8,11-19H2,1-2H3/t22-,23+,24+,25-,27+,30+,31-/m1/s1
InChIKeyFZHNRZGNENCHFO-JNQJTWGUSA-N
XLogP5.88
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate?
The IUPAC name of [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate (CID 56847682) is [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate?
The canonical SMILES for [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate is C[C@]12CC[C@H](OC(=O)N3CCCCNCC3)C[C@H]1CC[C@H]1C3=CC[C@H](c4ccc(=O)oc4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate?
The InChIKey is FZHNRZGNENCHFO-JNQJTWGUSA-N. The full InChI is InChI=1S/C31H44N2O4/c1-30-13-11-23(37-29(35)33-17-4-3-15-32-16-18-33)19-22(30)6-7-24-26-9-8-25(21-5-10-28(34)36-20-21)31(26,2)14-12-27(24)30/h5,9-10,20,22-25,27,32H,3-4,6-8,11-19H2,1-2H3/t22-,23+,24+,25-,27+,30+,31-/m1/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate?
[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate has a molecular weight of 508.70 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate is sourced from PubChem (CID 56847682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).