(1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol

C27H48N2O — CID 163004192

IUPAC(1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
SMILESCCN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC[C@H]4[C@H](C)[C@@H](NCC)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C27H48N2O/c1-7-28-18(4)23-21(30)15-25(6)22-10-9-19-17(3)20(29-8-2)11-12-26(19)16-27(22,26)14-13-24(23,25)5/h17-23,28-30H,7-16H2,1-6H3/t17-,18-,19-,20-,21+,22+,23-,24+,25-,26+,27-/m0/s1
InChIKeyUHCFBQGPAUZDTC-HDTPANDVSA-N
MW416.69 g/mol
LogP4.98
Rot. Bonds5

About (1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol

(1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol (PubChem CID 163004192) has the molecular formula C27H48N2O and a molecular weight of 416.69 g/mol. Its IUPAC name is (1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol.

Molecular Properties

Compound Name(1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
PubChem CID163004192
Molecular FormulaC27H48N2O
Molecular Weight416.69 g/mol
Exact Mass416.38
IUPAC Name(1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
SMILESCCN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC[C@H]4[C@H](C)[C@@H](NCC)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C27H48N2O/c1-7-28-18(4)23-21(30)15-25(6)22-10-9-19-17(3)20(29-8-2)11-12-26(19)16-27(22,26)14-13-24(23,25)5/h17-23,28-30H,7-16H2,1-6H3/t17-,18-,19-,20-,21+,22+,23-,24+,25-,26+,27-/m0/s1
InChIKeyUHCFBQGPAUZDTC-HDTPANDVSA-N
XLogP4.98
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.69
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol with MolForge

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Related Compounds

(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
CID 162868870
(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
CID 124512245
(1S,3S,6R,11R,15R,16S)-12,16-dimethyl-6-(methylamino)-15-[1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
CID 23912032
(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol
CID 101280232
(1S,3R,12S,16R)-15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
CID 129316904
(1S,3R,6S,11S,16R)-7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 5320201
15-(5,6-dimethylhept-5-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 131751460
(1S,3R,6S,8R,11S,12S,14S,15R,16R)-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
CID 102007573
15-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 14524553
(1S,3R,12S,16R)-15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 146156521
(3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 171319640
(12S,14R)-6-[tert-butyl(methyl)amino]-15-[1-[tert-butyl(methyl)amino]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane
CID 145053621

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol?
The IUPAC name of (1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol (CID 163004192) is (1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol.
What is the SMILES notation for (1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol?
The canonical SMILES for (1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol is CCN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC[C@H]4[C@H](C)[C@@H](NCC)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol?
The InChIKey is UHCFBQGPAUZDTC-HDTPANDVSA-N. The full InChI is InChI=1S/C27H48N2O/c1-7-28-18(4)23-21(30)15-25(6)22-10-9-19-17(3)20(29-8-2)11-12-26(19)16-27(22,26)14-13-24(23,25)5/h17-23,28-30H,7-16H2,1-6H3/t17-,18-,19-,20-,21+,22+,23-,24+,25-,26+,27-/m0/s1.
What are the key properties of (1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol?
(1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol has a molecular weight of 416.69 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-(ethylamino)-15-[(1S)-1-(ethylamino)ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol is sourced from PubChem (CID 163004192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).