1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate

C34H46N2O4 — CID 121368668

IUPAC1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4C3CC[C@]3(C)C(c5cccnc5)=CCC43)C2)C1
InChIInChI=1S/C34H46N2O4/c1-32(2,3)40-31(38)36-18-14-23(21-36)30(37)39-25-12-15-33(4)24(19-25)8-9-26-28-11-10-27(22-7-6-17-35-20-22)34(28,5)16-13-29(26)33/h6-8,10,17,20,23,25-26,28-29H,9,11-16,18-19,21H2,1-5H3/t23-,25-,26-,28?,29?,33-,34+/m0/s1
InChIKeyUOVMFBDJRWYYTP-WVIOLGFJSA-N
MW546.75 g/mol
LogP7.21
Rot. Bonds3

About 1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate (PubChem CID 121368668) has the molecular formula C34H46N2O4 and a molecular weight of 546.75 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate
PubChem CID121368668
Molecular FormulaC34H46N2O4
Molecular Weight546.75 g/mol
Exact Mass546.35
IUPAC Name1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4C3CC[C@]3(C)C(c5cccnc5)=CCC43)C2)C1
InChIInChI=1S/C34H46N2O4/c1-32(2,3)40-31(38)36-18-14-23(21-36)30(37)39-25-12-15-33(4)24(19-25)8-9-26-28-11-10-27(22-7-6-17-35-20-22)34(28,5)16-13-29(26)33/h6-8,10,17,20,23,25-26,28-29H,9,11-16,18-19,21H2,1-5H3/t23-,25-,26-,28?,29?,33-,34+/m0/s1
InChIKeyUOVMFBDJRWYYTP-WVIOLGFJSA-N
XLogP7.21
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 144878648
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-aminoacetate
CID 118523815
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
CID 118523770
(E)-but-2-enedioic acid;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87055578
[2-[(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]-triethylazanium
CID 91502803
benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
CID 86293610
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-amino-3-sulfanylpropanoate
CID 118523852
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,4-diamino-4-oxobutanoate
CID 76902935
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-diethylcarbamate
CID 76902363
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;ethanesulfonic acid
CID 75201460
[(3S,10R,13S)-13-methyl-17-pyridin-3-yl-10-(trideuteriomethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 140959469
[(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate
CID 170192808

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate (CID 121368668) is 1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CC[C@H](C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4C3CC[C@]3(C)C(c5cccnc5)=CCC43)C2)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate?
The InChIKey is UOVMFBDJRWYYTP-WVIOLGFJSA-N. The full InChI is InChI=1S/C34H46N2O4/c1-32(2,3)40-31(38)36-18-14-23(21-36)30(37)39-25-12-15-33(4)24(19-25)8-9-26-28-11-10-27(22-7-6-17-35-20-22)34(28,5)16-13-29(26)33/h6-8,10,17,20,23,25-26,28-29H,9,11-16,18-19,21H2,1-5H3/t23-,25-,26-,28?,29?,33-,34+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate has a molecular weight of 546.75 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 121368668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).