(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol

C28H48N2O4 — CID 142247828

IUPAC(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol
SMILESC/C=C\C1=CCC(CO)=N1.CC1CCCCC[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1
InChIInChI=1S/C20H37NO3.C8H11NO/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-2-3-7-4-5-8(6-10)9-7/h14-17,22H,6-13H2,1-5H3,(H,21,23);2-4,10H,5-6H2,1H3/b;3-2-/t14?,15-,16?,17?;/m0./s1
InChIKeyGWRWXCFZQPKMIJ-YDVMXPDNSA-N
MW476.70 g/mol
LogP4.99
Rot. Bonds2

About (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol

(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol (PubChem CID 142247828) has the molecular formula C28H48N2O4 and a molecular weight of 476.70 g/mol. Its IUPAC name is (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol.

Molecular Properties

Compound Name(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol
PubChem CID142247828
Molecular FormulaC28H48N2O4
Molecular Weight476.70 g/mol
Exact Mass476.36
IUPAC Name(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol
SMILESC/C=C\C1=CCC(CO)=N1.CC1CCCCC[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1
InChIInChI=1S/C20H37NO3.C8H11NO/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-2-3-7-4-5-8(6-10)9-7/h14-17,22H,6-13H2,1-5H3,(H,21,23);2-4,10H,5-6H2,1H3/b;3-2-/t14?,15-,16?,17?;/m0./s1
InChIKeyGWRWXCFZQPKMIJ-YDVMXPDNSA-N
XLogP4.99
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.70
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane
CID 142099494
N-[(2Z,4Z)-hexa-2,4-dien-3-yl]propan-2-imine;(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;propane
CID 142177223
N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177251
ethane;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-3-methylbutan-2-imine;(15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-azacyclohexadecane-2,6-dione;methanol
CID 142247793
N-[(2Z,4Z)-hexa-2,4-dien-3-yl]butan-2-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247798
N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247801
(Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione
CID 142247824
(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;3-methyl-N-[(1Z,3Z)-1-methylsulfanylpenta-1,3-dien-2-yl]butan-1-imine
CID 142247851
2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247854
cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine
CID 142247864
(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole
CID 142247866
(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine
CID 142247878

Frequently Asked Questions

What is the IUPAC name of (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol?
The IUPAC name of (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol (CID 142247828) is (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol.
What is the SMILES notation for (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol?
The canonical SMILES for (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol is C/C=C\C1=CCC(CO)=N1.CC1CCCCC[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1.
What is the InChIKey of (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol?
The InChIKey is GWRWXCFZQPKMIJ-YDVMXPDNSA-N. The full InChI is InChI=1S/C20H37NO3.C8H11NO/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-2-3-7-4-5-8(6-10)9-7/h14-17,22H,6-13H2,1-5H3,(H,21,23);2-4,10H,5-6H2,1H3/b;3-2-/t14?,15-,16?,17?;/m0./s1.
What are the key properties of (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol?
(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol has a molecular weight of 476.70 g/mol, XLogP of 4.99, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol is sourced from PubChem (CID 142247828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).