[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate

C31H51NO4 — CID 169312913

IUPAC[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate
SMILESCCC1(O)CCN(C(=O)OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(OC)[C@]56CC5CC[C@]6(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C31H51NO4/c1-6-30(34)13-15-32(16-14-30)27(33)36-19-20(2)23-7-8-24-22-17-26(35-5)31-18-21(31)9-12-29(31,4)25(22)10-11-28(23,24)3/h20-26,34H,6-19H2,1-5H3/t20-,21?,22+,23-,24+,25+,26?,28-,29-,31+/m1/s1
InChIKeyQUGKPZDNVHCMPI-MENDZXAASA-N
MW501.75 g/mol
LogP6.28
Rot. Bonds5

About [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate

[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate (PubChem CID 169312913) has the molecular formula C31H51NO4 and a molecular weight of 501.75 g/mol. Its IUPAC name is [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate
PubChem CID169312913
Molecular FormulaC31H51NO4
Molecular Weight501.75 g/mol
Exact Mass501.38
IUPAC Name[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate
SMILESCCC1(O)CCN(C(=O)OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(OC)[C@]56CC5CC[C@]6(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C31H51NO4/c1-6-30(34)13-15-32(16-14-30)27(33)36-19-20(2)23-7-8-24-22-17-26(35-5)31-18-21(31)9-12-29(31,4)25(22)10-11-28(23,24)3/h20-26,34H,6-19H2,1-5H3/t20-,21?,22+,23-,24+,25+,26?,28-,29-,31+/m1/s1
InChIKeyQUGKPZDNVHCMPI-MENDZXAASA-N
XLogP6.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.75
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

[(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
CID 99576103
[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
CID 99576105
[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate
CID 169312121
(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propan-1-ol
CID 15593576
(4R)-4-[(1S,2R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentanoic acid
CID 66861137
(1S,2R,5R,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-iodopropan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 11070488
14-(5,6-dimethylheptan-2-yl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 72802826
(2R,7R,15R)-14-(5-ethyl-6-methylheptan-2-yl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 70671813
(4R)-4-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentan-1-ol
CID 22841273
(2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptanoic acid
CID 23583066
(3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol
CID 22797857
(1S,2R,5R,7R,8S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 92526652

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate (CID 169312913) is [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate is CCC1(O)CCN(C(=O)OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(OC)[C@]56CC5CC[C@]6(C)[C@H]4CC[C@]23C)CC1.
What is the InChIKey of [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate?
The InChIKey is QUGKPZDNVHCMPI-MENDZXAASA-N. The full InChI is InChI=1S/C31H51NO4/c1-6-30(34)13-15-32(16-14-30)27(33)36-19-20(2)23-7-8-24-22-17-26(35-5)31-18-21(31)9-12-29(31,4)25(22)10-11-28(23,24)3/h20-26,34H,6-19H2,1-5H3/t20-,21?,22+,23-,24+,25+,26?,28-,29-,31+/m1/s1.
What are the key properties of [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate?
[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate has a molecular weight of 501.75 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] 4-ethyl-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 169312913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).