N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine

C30H51N2O5P — CID 15172384

IUPACN-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine
SMILESC[C@H](OP(=O)(N(C)C)N(C)C)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H51N2O5P/c1-20(37-38(33,31(4)5)32(6)7)30-26(36-30)19-25-23-12-11-21-18-22(35-27-10-8-9-17-34-27)13-15-28(21,2)24(23)14-16-29(25,30)3/h11,20,22-27H,8-10,12-19H2,1-7H3/t20-,22-,23+,24-,25-,26+,27?,28-,29-,30+/m0/s1
InChIKeySWFSZMRVWHUNMU-ZWOZBHNBSA-N
MW550.72 g/mol
LogP6.24
Rot. Bonds7

About N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine

N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine (PubChem CID 15172384) has the molecular formula C30H51N2O5P and a molecular weight of 550.72 g/mol. Its IUPAC name is N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine
PubChem CID15172384
Molecular FormulaC30H51N2O5P
Molecular Weight550.72 g/mol
Exact Mass550.35
IUPAC NameN-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine
SMILESC[C@H](OP(=O)(N(C)C)N(C)C)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H51N2O5P/c1-20(37-38(33,31(4)5)32(6)7)30-26(36-30)19-25-23-12-11-21-18-22(35-27-10-8-9-17-34-27)13-15-28(21,2)24(23)14-16-29(25,30)3/h11,20,22-27H,8-10,12-19H2,1-7H3/t20-,22-,23+,24-,25-,26+,27?,28-,29-,30+/m0/s1
InChIKeySWFSZMRVWHUNMU-ZWOZBHNBSA-N
XLogP6.24
TPSA63.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine with MolForge

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Related Compounds

[(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124900063
1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 101032843
(3S,8R,9S,10R,13S,14S,16R,17E)-17-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-ol
CID 14504366
(3R,8R,9S,10R,13S,14S,17S)-17-(2-aminoethyl)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 99572567
O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate
CID 46895992
1-[(3S,8S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163734412
2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxolane
CID 11015932
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
(1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
CID 18606973
(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
CID 18606971
[6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 3529485
[(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate
CID 51056014

Frequently Asked Questions

What is the IUPAC name of N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine?
The IUPAC name of N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine (CID 15172384) is N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine.
What is the SMILES notation for N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine?
The canonical SMILES for N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine is C[C@H](OP(=O)(N(C)C)N(C)C)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine?
The InChIKey is SWFSZMRVWHUNMU-ZWOZBHNBSA-N. The full InChI is InChI=1S/C30H51N2O5P/c1-20(37-38(33,31(4)5)32(6)7)30-26(36-30)19-25-23-12-11-21-18-22(35-27-10-8-9-17-34-27)13-15-28(21,2)24(23)14-16-29(25,30)3/h11,20,22-27H,8-10,12-19H2,1-7H3/t20-,22-,23+,24-,25-,26+,27?,28-,29-,30+/m0/s1.
What are the key properties of N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine?
N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine has a molecular weight of 550.72 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethylamino-[(1S)-1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-(oxan-2-yloxy)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethoxy]phosphoryl]-N-methylmethanamine is sourced from PubChem (CID 15172384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).