9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate

C52H69NO11 — CID 139088614

IUPAC9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate
SMILESCCCCCCCCN.COc1cc2c(OC)cc1Cc1cc(OC)c(cc1O)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2.O
InChIInChI=1S/C44H48O10.C8H19N.H2O/c1-46-36-16-25-10-27-17-38(48-3)29(19-37(27)47-2)12-31-21-42(52-7)33(23-41(31)51-6)14-34-24-43(53-8)32(22-44(34)54-9)13-30-20-39(49-4)28(18-40(30)50-5)11-26(36)15-35(25)45;1-2-3-4-5-6-7-8-9;/h15-24,45H,10-14H2,1-9H3;2-9H2,1H3;1H2
InChIKeyOPYRPTARXNSVJO-UHFFFAOYSA-N
MW884.12 g/mol
LogP9.22
Rot. Bonds15

About 9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate

9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate (PubChem CID 139088614) has the molecular formula C52H69NO11 and a molecular weight of 884.12 g/mol. Its IUPAC name is 9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate.

Molecular Properties

Compound Name9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate
PubChem CID139088614
Molecular FormulaC52H69NO11
Molecular Weight884.12 g/mol
Exact Mass883.49
IUPAC Name9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate
SMILESCCCCCCCCN.COc1cc2c(OC)cc1Cc1cc(OC)c(cc1O)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2.O
InChIInChI=1S/C44H48O10.C8H19N.H2O/c1-46-36-16-25-10-27-17-38(48-3)29(19-37(27)47-2)12-31-21-42(52-7)33(23-41(31)51-6)14-34-24-43(53-8)32(22-44(34)54-9)13-30-20-39(49-4)28(18-40(30)50-5)11-26(36)15-35(25)45;1-2-3-4-5-6-7-8-9;/h15-24,45H,10-14H2,1-9H3;2-9H2,1H3;1H2
InChIKeyOPYRPTARXNSVJO-UHFFFAOYSA-N
XLogP9.22
TPSA160.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.12
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate with MolForge

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Related Compounds

14,19,24,26,28,30,33,34-octamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8,10,13(31),14,16(30),18,20,23,26,28,32,34-pentadecaene-4,10-diol
CID 177419561
4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
CID 56647445
1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea
CID 102126654
nonan-1-amine;dihydrate
CID 174770026
octadecan-1-amine;hydrate
CID 158026408
hexan-1-amine;dihydrate
CID 174459608
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
ethanol;octan-1-amine;hydrate
CID 174925866
dodecan-1-amine;hydroxylamine
CID 175960605
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481

Frequently Asked Questions

What is the IUPAC name of 9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate?
The IUPAC name of 9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate (CID 139088614) is 9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate.
What is the SMILES notation for 9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate?
The canonical SMILES for 9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate is CCCCCCCCN.COc1cc2c(OC)cc1Cc1cc(OC)c(cc1O)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2.O.
What is the InChIKey of 9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate?
The InChIKey is OPYRPTARXNSVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48O10.C8H19N.H2O/c1-46-36-16-25-10-27-17-38(48-3)29(19-37(27)47-2)12-31-21-42(52-7)33(23-41(31)51-6)14-34-24-43(53-8)32(22-44(34)54-9)13-30-20-39(49-4)28(18-40(30)50-5)11-26(36)15-35(25)45;1-2-3-4-5-6-7-8-9;/h15-24,45H,10-14H2,1-9H3;2-9H2,1H3;1H2.
What are the key properties of 9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate?
9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate has a molecular weight of 884.12 g/mol, XLogP of 9.22, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14,19,24,26,28,30,32,34-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaen-4-ol;octan-1-amine;hydrate is sourced from PubChem (CID 139088614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).