(1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

C48H83NO2 — CID 70686671

IUPAC(1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
SMILESC=C(C)C1CC[C@]2(C(=O)NCCCCCCCCCCCCCCCCCC)CC[C@@]3(C)C(CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C48H83NO2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35-49-43(51)48-32-27-37(36(2)3)42(48)38-25-26-40-45(6)30-29-41(50)44(4,5)39(45)28-31-47(40,8)46(38,7)33-34-48/h37-40,42H,2,9-35H2,1,3-8H3,(H,49,51)/t37?,38?,39?,40-,42?,45+,46+,47-,48+/m1/s1
InChIKeyBGURYWRTPHJYIJ-HBBLTDRSSA-N
MW706.20 g/mol
LogP13.59
Rot. Bonds19

About (1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

(1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (PubChem CID 70686671) has the molecular formula C48H83NO2 and a molecular weight of 706.20 g/mol. Its IUPAC name is (1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

Compound Name(1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
PubChem CID70686671
Molecular FormulaC48H83NO2
Molecular Weight706.20 g/mol
Exact Mass705.64
IUPAC Name(1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
SMILESC=C(C)C1CC[C@]2(C(=O)NCCCCCCCCCCCCCCCCCC)CC[C@@]3(C)C(CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C48H83NO2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35-49-43(51)48-32-27-37(36(2)3)42(48)38-25-26-40-45(6)30-29-41(50)44(4,5)39(45)28-31-47(40,8)46(38,7)33-34-48/h37-40,42H,2,9-35H2,1,3-8H3,(H,49,51)/t37?,38?,39?,40-,42?,45+,46+,47-,48+/m1/s1
InChIKeyBGURYWRTPHJYIJ-HBBLTDRSSA-N
XLogP13.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.20
LogP ≤ 513.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
The IUPAC name of (1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (CID 70686671) is (1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.
What is the SMILES notation for (1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
The canonical SMILES for (1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is C=C(C)C1CC[C@]2(C(=O)NCCCCCCCCCCCCCCCCCC)CC[C@@]3(C)C(CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12.
What is the InChIKey of (1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
The InChIKey is BGURYWRTPHJYIJ-HBBLTDRSSA-N. The full InChI is InChI=1S/C48H83NO2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35-49-43(51)48-32-27-37(36(2)3)42(48)38-25-26-40-45(6)30-29-41(50)44(4,5)39(45)28-31-47(40,8)46(38,7)33-34-48/h37-40,42H,2,9-35H2,1,3-8H3,(H,49,51)/t37?,38?,39?,40-,42?,45+,46+,47-,48+/m1/s1.
What are the key properties of (1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?
(1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 706.20 g/mol, XLogP of 13.59, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 70686671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).