ethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol

C33H61NO2 — CID 143549836

IUPACethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol
SMILESC.C.CC.CC1c2oncc2CC2(C)C1CCC1(C)C3CCC4(CO)CCCC4C3CCC21.CCC
InChIInChI=1S/C26H39NO2.C3H8.C2H6.2CH4/c1-16-19-8-11-24(2)20-9-12-26(15-28)10-4-5-21(26)18(20)6-7-22(24)25(19,3)13-17-14-27-29-23(16)17;1-3-2;1-2;;/h14,16,18-22,28H,4-13,15H2,1-3H3;3H2,1-2H3;1-2H3;2*1H4
InChIKeyICRFRSHMSUGDMX-UHFFFAOYSA-N
MW503.86 g/mol
LogP9.69
Rot. Bonds1

About ethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol

ethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol (PubChem CID 143549836) has the molecular formula C33H61NO2 and a molecular weight of 503.86 g/mol. Its IUPAC name is ethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol.

Molecular Properties

Compound Nameethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol
PubChem CID143549836
Molecular FormulaC33H61NO2
Molecular Weight503.86 g/mol
Exact Mass503.47
IUPAC Nameethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol
SMILESC.C.CC.CC1c2oncc2CC2(C)C1CCC1(C)C3CCC4(CO)CCCC4C3CCC21.CCC
InChIInChI=1S/C26H39NO2.C3H8.C2H6.2CH4/c1-16-19-8-11-24(2)20-9-12-26(15-28)10-4-5-21(26)18(20)6-7-22(24)25(19,3)13-17-14-27-29-23(16)17;1-3-2;1-2;;/h14,16,18-22,28H,4-13,15H2,1-3H3;3H2,1-2H3;1-2H3;2*1H4
InChIKeyICRFRSHMSUGDMX-UHFFFAOYSA-N
XLogP9.69
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.86
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol with MolForge

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Related Compounds

3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene
CID 143723527
(5b,11a-dimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methanol;prop-1-ene
CID 143591302
3a-ethyl-5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
CID 145495276
(1S,4S,5S,8S,9S,12S,13R,20S)-9,13-dimethyl-18,21-dioxa-17-azahexacyclo[11.8.0.01,20.04,12.05,9.015,19]henicosa-15(19),16-dien-8-ol
CID 11659933
3a-(hydroxymethyl)-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;ethane;propane
CID 143563743
5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene)
CID 145494973
8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 71317623
(5aR,8R,9S,11aS)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 148748333
(8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 175807099
(5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 141443642
9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
CID 155223711
(3aS,5bS,11aR,13aS,13bR)-11-(hydroxymethyl)-9-(4-methoxycarbonylphenyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 144981249

Frequently Asked Questions

What is the IUPAC name of ethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol?
The IUPAC name of ethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol (CID 143549836) is ethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol.
What is the SMILES notation for ethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol?
The canonical SMILES for ethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol is C.C.CC.CC1c2oncc2CC2(C)C1CCC1(C)C3CCC4(CO)CCCC4C3CCC21.CCC.
What is the InChIKey of ethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol?
The InChIKey is ICRFRSHMSUGDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2.C3H8.C2H6.2CH4/c1-16-19-8-11-24(2)20-9-12-26(15-28)10-4-5-21(26)18(20)6-7-22(24)25(19,3)13-17-14-27-29-23(16)17;1-3-2;1-2;;/h14,16,18-22,28H,4-13,15H2,1-3H3;3H2,1-2H3;1-2H3;2*1H4.
What are the key properties of ethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol?
ethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol has a molecular weight of 503.86 g/mol, XLogP of 9.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;propane;(2,9,13-trimethyl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl)methanol is sourced from PubChem (CID 143549836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).