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

C30H45NO6 — CID 69013191

IUPAC1-O-tert-butyl 3-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)OC2CC[C@@]3(C)C(C2)C(=O)C[C@@H]2[C@H]3CC[C@]3(C)C(=O)CC[C@@H]23)C1
InChIInChI=1S/C30H45NO6/c1-28(2,3)37-27(35)31-14-6-7-18(17-31)26(34)36-19-10-12-29(4)22-11-13-30(5)21(8-9-25(30)33)20(22)16-24(32)23(29)15-19/h18-23H,6-17H2,1-5H3/t18-,19?,20+,21+,22-,23?,29-,30+/m1/s1
InChIKeyRZEVQTNYHGRERG-DBFDVOEVSA-N
MW515.69 g/mol
LogP5.34
Rot. Bonds2

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

1-O-tert-butyl 3-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-1,3-dicarboxylate (PubChem CID 69013191) has the molecular formula C30H45NO6 and a molecular weight of 515.69 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-1,3-dicarboxylate
PubChem CID69013191
Molecular FormulaC30H45NO6
Molecular Weight515.69 g/mol
Exact Mass515.32
IUPAC Name1-O-tert-butyl 3-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)OC2CC[C@@]3(C)C(C2)C(=O)C[C@@H]2[C@H]3CC[C@]3(C)C(=O)CC[C@@H]23)C1
InChIInChI=1S/C30H45NO6/c1-28(2,3)37-27(35)31-14-6-7-18(17-31)26(34)36-19-10-12-29(4)22-11-13-30(5)21(8-9-25(30)33)20(22)16-24(32)23(29)15-19/h18-23H,6-17H2,1-5H3/t18-,19?,20+,21+,22-,23?,29-,30+/m1/s1
InChIKeyRZEVQTNYHGRERG-DBFDVOEVSA-N
XLogP5.34
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-O-tert-butyl 4-O-[(3S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] piperidine-1,4-dicarboxylate
CID 141192353
3-amino-N-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide;hydrochloride
CID 69133982
(10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123375532
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione
CID 91393468
tert-butyl 3-(cyclobutanecarbonyl)-4-oxopiperidine-1-carboxylate
CID 121435468
(8R,9R,10R,13S,14S)-3-(4-aminobut-2-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 69134019
tert-butyl (3R)-3-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 130757419
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627
tert-butyl 3-(4-aminopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 50986434
tert-butyl 3-(piperazine-1-carbonyl)piperidine-1-carboxylate
CID 50986435
3-hydroxy-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 72988485
1-O-tert-butyl 3-O-[2-(methylamino)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 47013868

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-1,3-dicarboxylate (CID 69013191) is 1-O-tert-butyl 3-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)OC2CC[C@@]3(C)C(C2)C(=O)C[C@@H]2[C@H]3CC[C@]3(C)C(=O)CC[C@@H]23)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-1,3-dicarboxylate?
The InChIKey is RZEVQTNYHGRERG-DBFDVOEVSA-N. The full InChI is InChI=1S/C30H45NO6/c1-28(2,3)37-27(35)31-14-6-7-18(17-31)26(34)36-19-10-12-29(4)22-11-13-30(5)21(8-9-25(30)33)20(22)16-24(32)23(29)15-19/h18-23H,6-17H2,1-5H3/t18-,19?,20+,21+,22-,23?,29-,30+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-1,3-dicarboxylate has a molecular weight of 515.69 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-1,3-dicarboxylate is sourced from PubChem (CID 69013191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).