[(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate

C41H73NO8 — CID 143714500

IUPAC[(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate
SMILESCC(C)CCCC(C)C1CCCC2C(CC=C3CC(OC(=O)NCCCCCCOC4OC(C)(CO)[C@@H](O)C(O)C4O)CC[C@@]32C)C(C)CC1
InChIInChI=1S/C41H73NO8/c1-27(2)13-11-14-28(3)30-15-12-16-34-33(29(4)17-18-30)20-19-31-25-32(21-22-40(31,34)5)49-39(47)42-23-9-7-8-10-24-48-38-36(45)35(44)37(46)41(6,26-43)50-38/h19,27-30,32-38,43-46H,7-18,20-26H2,1-6H3,(H,42,47)/t28?,29?,30?,32?,33?,34?,35?,36?,37-,38?,40-,41?/m0/s1
InChIKeyRLFRTEKUZABWQU-STWZUPOVSA-N
MW708.03 g/mol
LogP7.28
Rot. Bonds15

About [(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate

[(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate (PubChem CID 143714500) has the molecular formula C41H73NO8 and a molecular weight of 708.03 g/mol. Its IUPAC name is [(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate.

Molecular Properties

Compound Name[(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate
PubChem CID143714500
Molecular FormulaC41H73NO8
Molecular Weight708.03 g/mol
Exact Mass707.53
IUPAC Name[(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate
SMILESCC(C)CCCC(C)C1CCCC2C(CC=C3CC(OC(=O)NCCCCCCOC4OC(C)(CO)[C@@H](O)C(O)C4O)CC[C@@]32C)C(C)CC1
InChIInChI=1S/C41H73NO8/c1-27(2)13-11-14-28(3)30-15-12-16-34-33(29(4)17-18-30)20-19-31-25-32(21-22-40(31,34)5)49-39(47)42-23-9-7-8-10-24-48-38-36(45)35(44)37(46)41(6,26-43)50-38/h19,27-30,32-38,43-46H,7-18,20-26H2,1-6H3,(H,42,47)/t28?,29?,30?,32?,33?,34?,35?,36?,37-,38?,40-,41?/m0/s1
InChIKeyRLFRTEKUZABWQU-STWZUPOVSA-N
XLogP7.28
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.03
LogP ≤ 57.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate with MolForge

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Related Compounds

[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate
CID 143714476
[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate
CID 143714497
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate
CID 25127705
(1S,2R,5S,10S,11S,14R)-2,5,11-trimethyl-14-[(2R)-6-methylheptan-2-yl]tricyclo[8.7.0.02,7]heptadec-7-ene
CID 165392357
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate
CID 25123742
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate
CID 147929946
[(3S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate
CID 126656040
[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-ethyl-5-[(5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxypentyl]carbamate
CID 143714509
[(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate
CID 139360289
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]carbamate
CID 25123741
[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-hydroxypropyl)carbamate
CID 143714503
methyl 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate
CID 135302685

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate?
The IUPAC name of [(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate (CID 143714500) is [(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate.
What is the SMILES notation for [(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate?
The canonical SMILES for [(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate is CC(C)CCCC(C)C1CCCC2C(CC=C3CC(OC(=O)NCCCCCCOC4OC(C)(CO)[C@@H](O)C(O)C4O)CC[C@@]32C)C(C)CC1.
What is the InChIKey of [(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate?
The InChIKey is RLFRTEKUZABWQU-STWZUPOVSA-N. The full InChI is InChI=1S/C41H73NO8/c1-27(2)13-11-14-28(3)30-15-12-16-34-33(29(4)17-18-30)20-19-31-25-32(21-22-40(31,34)5)49-39(47)42-23-9-7-8-10-24-48-38-36(45)35(44)37(46)41(6,26-43)50-38/h19,27-30,32-38,43-46H,7-18,20-26H2,1-6H3,(H,42,47)/t28?,29?,30?,32?,33?,34?,35?,36?,37-,38?,40-,41?/m0/s1.
What are the key properties of [(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate?
[(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate has a molecular weight of 708.03 g/mol, XLogP of 7.28, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,11-dimethyl-14-(6-methylheptan-2-yl)-5-tricyclo[8.7.0.02,7]heptadec-7-enyl] N-[6-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxyhexyl]carbamate is sourced from PubChem (CID 143714500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).