ethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol

C30H55NO — CID 145428746

IUPACethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol
SMILESC=CC.CC.CC1(C)NCCC2(C)C3CCC4C5CCCC5(CO)CC[C@@]4(C)C3CCC12
InChIInChI=1S/C25H43NO.C3H6.C2H6/c1-22(2)21-10-9-17-18(24(21,4)14-15-26-22)7-8-19-20-6-5-11-25(20,16-27)13-12-23(17,19)3;1-3-2;1-2/h17-21,26-27H,5-16H2,1-4H3;3H,1H2,2H3;1-2H3/t17?,18?,19?,20?,21?,23-,24?,25?;;/m0../s1
InChIKeyZYRJNAACWVSGEH-USNFXOTISA-N
MW445.78 g/mol
LogP7.61
Rot. Bonds1

About ethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol

ethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol (PubChem CID 145428746) has the molecular formula C30H55NO and a molecular weight of 445.78 g/mol. Its IUPAC name is ethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol.

Molecular Properties

Compound Nameethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol
PubChem CID145428746
Molecular FormulaC30H55NO
Molecular Weight445.78 g/mol
Exact Mass445.43
IUPAC Nameethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol
SMILESC=CC.CC.CC1(C)NCCC2(C)C3CCC4C5CCCC5(CO)CC[C@@]4(C)C3CCC12
InChIInChI=1S/C25H43NO.C3H6.C2H6/c1-22(2)21-10-9-17-18(24(21,4)14-15-26-22)7-8-19-20-6-5-11-25(20,16-27)13-12-23(17,19)3;1-3-2;1-2/h17-21,26-27H,5-16H2,1-4H3;3H,1H2,2H3;1-2H3/t17?,18?,19?,20?,21?,23-,24?,25?;;/m0../s1
InChIKeyZYRJNAACWVSGEH-USNFXOTISA-N
XLogP7.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol
CID 143760767
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
[(5aR,13bR)-5a,5b,8,11a-tetramethyl-9-nitroso-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methanol;ethane
CID 144524682
(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
(5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene
CID 144908713
3-[(2R,9R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]-3-oxopropanoic acid
CID 145428805
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 164614084
[(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 162860414
(1-methyl-6-bicyclo[3.1.0]hexanyl)methanol
CID 67940107
(1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)methanol
CID 68744336
(1R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 22213506

Frequently Asked Questions

What is the IUPAC name of ethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol?
The IUPAC name of ethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol (CID 145428746) is ethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol.
What is the SMILES notation for ethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol?
The canonical SMILES for ethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol is C=CC.CC.CC1(C)NCCC2(C)C3CCC4C5CCCC5(CO)CC[C@@]4(C)C3CCC12.
What is the InChIKey of ethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol?
The InChIKey is ZYRJNAACWVSGEH-USNFXOTISA-N. The full InChI is InChI=1S/C25H43NO.C3H6.C2H6/c1-22(2)21-10-9-17-18(24(21,4)14-15-26-22)7-8-19-20-6-5-11-25(20,16-27)13-12-23(17,19)3;1-3-2;1-2/h17-21,26-27H,5-16H2,1-4H3;3H,1H2,2H3;1-2H3/t17?,18?,19?,20?,21?,23-,24?,25?;;/m0../s1.
What are the key properties of ethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol?
ethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol has a molecular weight of 445.78 g/mol, XLogP of 7.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;prop-1-ene;[(2S)-2,14,18,18-tetramethyl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methanol is sourced from PubChem (CID 145428746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).