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

C30H49NO4 — CID 141192353

IUPAC1-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
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O[C@H]2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)CC1
InChIInChI=1S/C30H49NO4/c1-28(2,3)35-27(33)31-17-12-20(13-18-31)26(32)34-22-10-16-30(5)21(19-22)8-9-23-24-7-6-14-29(24,4)15-11-25(23)30/h20-25H,6-19H2,1-5H3/t21?,22-,23-,24-,25-,29-,30-/m0/s1
InChIKeySVYVMXOKWRPNGE-LDXLLWHFSA-N
MW487.73 g/mol
LogP6.98
Rot. Bonds2

About 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

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 (PubChem CID 141192353) has the molecular formula C30H49NO4 and a molecular weight of 487.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID141192353
Molecular FormulaC30H49NO4
Molecular Weight487.73 g/mol
Exact Mass487.37
IUPAC Name1-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
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O[C@H]2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)CC1
InChIInChI=1S/C30H49NO4/c1-28(2,3)35-27(33)31-17-12-20(13-18-31)26(32)34-22-10-16-30(5)21(19-22)8-9-23-24-7-6-14-29(24,4)15-11-25(23)30/h20-25H,6-19H2,1-5H3/t21?,22-,23-,24-,25-,29-,30-/m0/s1
InChIKeySVYVMXOKWRPNGE-LDXLLWHFSA-N
XLogP6.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(3R,5S,8S,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 69245818
bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate
CID 130339110
(5S,8R,10R,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90350243
(5S,9S,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144770420
tert-butyl 4-[4-(cyclopropanecarbonyloxy)piperidine-1-carbonyl]piperazine-1-carboxylate
CID 175130527
3-[[(3R,5R,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]amino]-3-oxopropanoic acid
CID 171358082
[(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]methanol
CID 174877315
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
(3S,5S,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-amine;hydrochloride
CID 86582927
[(3S,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 124912127
(3S,5R,8S,9R,10S,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163042279
[(3R,5S,8S,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-fluorobenzenesulfonate
CID 125030091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(C(=O)O[C@H]2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)CC1.
What is the InChIKey of 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?
The InChIKey is SVYVMXOKWRPNGE-LDXLLWHFSA-N. The full InChI is InChI=1S/C30H49NO4/c1-28(2,3)35-27(33)31-17-12-20(13-18-31)26(32)34-22-10-16-30(5)21(19-22)8-9-23-24-7-6-14-29(24,4)15-11-25(23)30/h20-25H,6-19H2,1-5H3/t21?,22-,23-,24-,25-,29-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 487.73 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141192353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).