[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate

C37H55NO2 — CID 45273823

IUPAC[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate
SMILESC=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cc6ccccn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H55NO2/c1-24(2)26-14-17-34(5)20-21-36(7)27(32(26)34)12-13-29-35(6)18-16-30(33(3,4)28(35)15-19-37(29,36)8)40-31(39)23-25-11-9-10-22-38-25/h9-11,22,26-30,32H,1,12-21,23H2,2-8H3/t26-,27+,28-,29+,30-,32+,34+,35-,36+,37+/m0/s1
InChIKeyXOHPIXLWBNESHK-FCDWHXLNSA-N
MW545.85 g/mol
LogP9.21
Rot. Bonds4

About [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate

[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate (PubChem CID 45273823) has the molecular formula C37H55NO2 and a molecular weight of 545.85 g/mol. Its IUPAC name is [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate.

Molecular Properties

Compound Name[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate
PubChem CID45273823
Molecular FormulaC37H55NO2
Molecular Weight545.85 g/mol
Exact Mass545.42
IUPAC Name[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate
SMILESC=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cc6ccccn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H55NO2/c1-24(2)26-14-17-34(5)20-21-36(7)27(32(26)34)12-13-29-35(6)18-16-30(33(3,4)28(35)15-19-37(29,36)8)40-31(39)23-25-11-9-10-22-38-25/h9-11,22,26-30,32H,1,12-21,23H2,2-8H3/t26-,27+,28-,29+,30-,32+,34+,35-,36+,37+/m0/s1
InChIKeyXOHPIXLWBNESHK-FCDWHXLNSA-N
XLogP9.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.85
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate with MolForge

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Related Compounds

Abiraterone Acetate
CID 9821849
(3R,3aS,4S,4aR,8aS,9aR)-4-{(E)-2-[5-(3-Fluoro-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 11697104
(3R,3aS,4S,4aR,8aS,9aR)-4-{(E)-2-[5-(2-Fluoro-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 9844209
(3R,3aS,4S,4aR,8aS,9aR,E)-3-methyl-4-(2-(5-phenylpyridin-2-yl)vinyl)-decahydronaphtho[2,3-c]furan-1(3H)-one
CID 9865055
2-Methyl-2-pyridin-3-yl-propionic acid 2-methyl-adamantan-2-yl ester
CID 9926844
(3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-[(E)-2-(5-p-tolyl-pyridin-2-yl)-vinyl]-decahydro-naphtho[2,3-c]furan-1-one
CID 11509594
(3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-[(E)-2-(5-o-tolyl-pyridin-2-yl)-vinyl]-decahydro-naphtho[2,3-c]furan-1-one
CID 11567556
(3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-[(E)-2-(5-m-tolyl-pyridin-2-yl)-vinyl]-decahydro-naphtho[2,3-c]furan-1-one
CID 11611061
(3R,3aS,4S,4aR,8aS,9aR)-4-{(E)-2-[5-(4-Fluoro-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 11682882
(3R,3aS,4S,4aR,8aS,9aR)-4-{(E)-2-[5-(3-Isopropyl-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 11690507
2-Methyl-2-pyridin-3-yl-propionic acid (S)-2,6,6-trimethyl-bicyclo[3.1.1]hept-3-yl ester
CID 44354907
Pyridin-3-yl-acetic acid (S)-2,6,6-trimethyl-bicyclo[3.1.1]hept-3-yl ester
CID 44354930

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate?
The IUPAC name of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate (CID 45273823) is [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate.
What is the SMILES notation for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate?
The canonical SMILES for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate is C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cc6ccccn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate?
The InChIKey is XOHPIXLWBNESHK-FCDWHXLNSA-N. The full InChI is InChI=1S/C37H55NO2/c1-24(2)26-14-17-34(5)20-21-36(7)27(32(26)34)12-13-29-35(6)18-16-30(33(3,4)28(35)15-19-37(29,36)8)40-31(39)23-25-11-9-10-22-38-25/h9-11,22,26-30,32H,1,12-21,23H2,2-8H3/t26-,27+,28-,29+,30-,32+,34+,35-,36+,37+/m0/s1.
What are the key properties of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate?
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate has a molecular weight of 545.85 g/mol, XLogP of 9.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-pyridin-2-ylacetate is sourced from PubChem (CID 45273823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).