[(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate

C61H72N2O9 — CID 101087731

IUPAC[(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4ccc5c(c4c3)N=C[C@]3(O5)N(C)c4ccc(OC(=O)CO[C@@H]5C[C@H](C)CC[C@H]5C(C)C)cc4C3(C)C)cc2)cc1
InChIInChI=1S/C61H72N2O9/c1-8-56(64)68-35-17-15-13-11-9-10-12-14-16-34-67-47-27-23-44(24-28-47)43-19-21-46(22-20-43)59(66)71-48-29-25-45-26-33-54-58(51(45)37-48)62-40-61(72-54)60(5,6)52-38-49(30-32-53(52)63(61)7)70-57(65)39-69-55-36-42(4)18-31-50(55)41(2)3/h8,19-30,32-33,37-38,40-42,50,55H,1,9-18,31,34-36,39H2,2-7H3/t42-,50+,55-,61-/m1/s1
InChIKeyYWLMZDSVDAPGIO-XSRVATOXSA-N
MW977.25 g/mol
LogP13.95
Rot. Bonds22

About [(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate

[(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate (PubChem CID 101087731) has the molecular formula C61H72N2O9 and a molecular weight of 977.25 g/mol. Its IUPAC name is [(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate.

Molecular Properties

Compound Name[(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
PubChem CID101087731
Molecular FormulaC61H72N2O9
Molecular Weight977.25 g/mol
Exact Mass976.52
IUPAC Name[(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4ccc5c(c4c3)N=C[C@]3(O5)N(C)c4ccc(OC(=O)CO[C@@H]5C[C@H](C)CC[C@H]5C(C)C)cc4C3(C)C)cc2)cc1
InChIInChI=1S/C61H72N2O9/c1-8-56(64)68-35-17-15-13-11-9-10-12-14-16-34-67-47-27-23-44(24-28-47)43-19-21-46(22-20-43)59(66)71-48-29-25-45-26-33-54-58(51(45)37-48)62-40-61(72-54)60(5,6)52-38-49(30-32-53(52)63(61)7)70-57(65)39-69-55-36-42(4)18-31-50(55)41(2)3/h8,19-30,32-33,37-38,40-42,50,55H,1,9-18,31,34-36,39H2,2-7H3/t42-,50+,55-,61-/m1/s1
InChIKeyYWLMZDSVDAPGIO-XSRVATOXSA-N
XLogP13.95
TPSA122.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.25
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate with MolForge

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Related Compounds

(1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate
CID 102362832
(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate
CID 102089245
ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate
CID 12039437
[4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 100941742
[4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate
CID 101110065
[4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 101017915
[4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 19809890
[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 19809946
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate
CID 101341870
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 58030561

Frequently Asked Questions

What is the IUPAC name of [(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate?
The IUPAC name of [(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate (CID 101087731) is [(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate.
What is the SMILES notation for [(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate?
The canonical SMILES for [(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4ccc5c(c4c3)N=C[C@]3(O5)N(C)c4ccc(OC(=O)CO[C@@H]5C[C@H](C)CC[C@H]5C(C)C)cc4C3(C)C)cc2)cc1.
What is the InChIKey of [(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate?
The InChIKey is YWLMZDSVDAPGIO-XSRVATOXSA-N. The full InChI is InChI=1S/C61H72N2O9/c1-8-56(64)68-35-17-15-13-11-9-10-12-14-16-34-67-47-27-23-44(24-28-47)43-19-21-46(22-20-43)59(66)71-48-29-25-45-26-33-54-58(51(45)37-48)62-40-61(72-54)60(5,6)52-38-49(30-32-53(52)63(61)7)70-57(65)39-69-55-36-42(4)18-31-50(55)41(2)3/h8,19-30,32-33,37-38,40-42,50,55H,1,9-18,31,34-36,39H2,2-7H3/t42-,50+,55-,61-/m1/s1.
What are the key properties of [(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate?
[(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate has a molecular weight of 977.25 g/mol, XLogP of 13.95, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate is sourced from PubChem (CID 101087731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).