(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

C25H42N2O — CID 23912032

IUPAC(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
SMILESC=C1C2CC[C@@H]3C4(C)CC(O)[C@@H](C(C)NC)[C@]4(C)CC[C@]34C[C@@]24CC[C@H]1NC
InChIInChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16?,17?,18-,19?,20-,21-,22+,23?,24+,25+/m1/s1
InChIKeyBSNZFQANPMIOIU-UAECXMTDSA-N
MW386.62 g/mol
LogP4.12
Rot. Bonds3

About (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

(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 (PubChem CID 23912032) has the molecular formula C25H42N2O and a molecular weight of 386.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23912032
Molecular FormulaC25H42N2O
Molecular Weight386.62 g/mol
Exact Mass386.33
IUPAC Name(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
SMILESC=C1C2CC[C@@H]3C4(C)CC(O)[C@@H](C(C)NC)[C@]4(C)CC[C@]34C[C@@]24CC[C@H]1NC
InChIInChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16?,17?,18-,19?,20-,21-,22+,23?,24+,25+/m1/s1
InChIKeyBSNZFQANPMIOIU-UAECXMTDSA-N
XLogP4.12
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.62
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
CID 25104577
(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
(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
(1S,3R,6S,8R,11S,15S,16R)-N,7,7,12,16-pentamethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
CID 46705406
(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
(12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane
CID 145053421
(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-8-hydroxy-6,10,15-trimethyl-7-[(1S)-1-(methylamino)ethyl]-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 53305892
[(1S,3R,6S,8R,11S,12S,14R,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-aminoacetate
CID 121264044

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C2CC[C@@H]3C4(C)CC(O)[C@@H](C(C)NC)[C@]4(C)CC[C@]34C[C@@]24CC[C@H]1NC.
What is the InChIKey of (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?
The InChIKey is BSNZFQANPMIOIU-UAECXMTDSA-N. The full InChI is InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16?,17?,18-,19?,20-,21-,22+,23?,24+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 386.62 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23912032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).