[(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate

C25H37NO4 — CID 69008627

IUPAC[(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate
SMILESC[C@@]12CCC[C@H]1[C@@H]1C(=O)C(=O)[C@H]3C[C@@H](OC(=O)[C@@H]4CCCNC4)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C25H37NO4/c1-24-9-3-6-17(24)20-18(8-10-24)25(2)11-7-16(13-19(25)21(27)22(20)28)30-23(29)15-5-4-12-26-14-15/h15-20,26H,3-14H2,1-2H3/t15-,16+,17+,18+,19-,20+,24+,25-/m1/s1
InChIKeyANKYLVXTODTGIV-ZHHREOSHSA-N
MW415.57 g/mol
LogP3.69
Rot. Bonds2

About [(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate

[(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate (PubChem CID 69008627) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is [(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate.

Molecular Properties

Compound Name[(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate
PubChem CID69008627
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name[(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate
SMILESC[C@@]12CCC[C@H]1[C@@H]1C(=O)C(=O)[C@H]3C[C@@H](OC(=O)[C@@H]4CCCNC4)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C25H37NO4/c1-24-9-3-6-17(24)20-18(8-10-24)25(2)11-7-16(13-19(25)21(27)22(20)28)30-23(29)15-5-4-12-26-14-15/h15-20,26H,3-14H2,1-2H3/t15-,16+,17+,18+,19-,20+,24+,25-/m1/s1
InChIKeyANKYLVXTODTGIV-ZHHREOSHSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate?
The IUPAC name of [(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate (CID 69008627) is [(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate.
What is the SMILES notation for [(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate?
The canonical SMILES for [(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate is C[C@@]12CCC[C@H]1[C@@H]1C(=O)C(=O)[C@H]3C[C@@H](OC(=O)[C@@H]4CCCNC4)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of [(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate?
The InChIKey is ANKYLVXTODTGIV-ZHHREOSHSA-N. The full InChI is InChI=1S/C25H37NO4/c1-24-9-3-6-17(24)20-18(8-10-24)25(2)11-7-16(13-19(25)21(27)22(20)28)30-23(29)15-5-4-12-26-14-15/h15-20,26H,3-14H2,1-2H3/t15-,16+,17+,18+,19-,20+,24+,25-/m1/s1.
What are the key properties of [(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate?
[(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate has a molecular weight of 415.57 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate is sourced from PubChem (CID 69008627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).