bis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one)

C148H188O18 — CID 139195695

IUPACbis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one)
SMILESC=C(C)[C@@H]1CC=C(C)C(=O)C1.C=C(C)[C@@H]1CC=C(C)C(=O)C1.O=C(CCC1CCCCC1)c1cc2c(O)c(c1)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)C2.O=C(CCC1CCCCC1)c1cc2c(O)c(c1)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)C2
InChIInChI=1S/2C64H80O8.2C10H14O/c2*65-57(25-21-41-13-5-1-6-14-41)45-29-49-37-51-31-46(58(66)26-22-42-15-7-2-8-16-42)33-53(62(51)70)39-55-35-48(60(68)28-24-44-19-11-4-12-20-44)36-56(64(55)72)40-54-34-47(59(67)27-23-43-17-9-3-10-18-43)32-52(63(54)71)38-50(30-45)61(49)69;2*1-7(2)9-5-4-8(3)10(11)6-9/h2*29-36,41-44,69-72H,1-28,37-40H2;2*4,9H,1,5-6H2,2-3H3/t;;2*9-/m..11/s1
InChIKeyMLNFWPDFQLKLLI-XGHOZDPASA-N
MW2255.11 g/mol
LogP35.69
Rot. Bonds34

About bis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one)

bis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one) (PubChem CID 139195695) has the molecular formula C148H188O18 and a molecular weight of 2255.11 g/mol. Its IUPAC name is bis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one).

Molecular Properties

Compound Namebis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one)
PubChem CID139195695
Molecular FormulaC148H188O18
Molecular Weight2255.11 g/mol
Exact Mass2253.38
IUPAC Namebis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one)
SMILESC=C(C)[C@@H]1CC=C(C)C(=O)C1.C=C(C)[C@@H]1CC=C(C)C(=O)C1.O=C(CCC1CCCCC1)c1cc2c(O)c(c1)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)C2.O=C(CCC1CCCCC1)c1cc2c(O)c(c1)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)C2
InChIInChI=1S/2C64H80O8.2C10H14O/c2*65-57(25-21-41-13-5-1-6-14-41)45-29-49-37-51-31-46(58(66)26-22-42-15-7-2-8-16-42)33-53(62(51)70)39-55-35-48(60(68)28-24-44-19-11-4-12-20-44)36-56(64(55)72)40-54-34-47(59(67)27-23-43-17-9-3-10-18-43)32-52(63(54)71)38-50(30-45)61(49)69;2*1-7(2)9-5-4-8(3)10(11)6-9/h2*29-36,41-44,69-72H,1-28,37-40H2;2*4,9H,1,5-6H2,2-3H3/t;;2*9-/m..11/s1
InChIKeyMLNFWPDFQLKLLI-XGHOZDPASA-N
XLogP35.69
TPSA332.54 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002255.11
LogP ≤ 535.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze bis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one)?
The IUPAC name of bis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one) (CID 139195695) is bis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one).
What is the SMILES notation for bis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one)?
The canonical SMILES for bis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one) is C=C(C)[C@@H]1CC=C(C)C(=O)C1.C=C(C)[C@@H]1CC=C(C)C(=O)C1.O=C(CCC1CCCCC1)c1cc2c(O)c(c1)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)C2.O=C(CCC1CCCCC1)c1cc2c(O)c(c1)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)Cc1cc(C(=O)CCC3CCCCC3)cc(c1O)C2.
What is the InChIKey of bis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one)?
The InChIKey is MLNFWPDFQLKLLI-XGHOZDPASA-N. The full InChI is InChI=1S/2C64H80O8.2C10H14O/c2*65-57(25-21-41-13-5-1-6-14-41)45-29-49-37-51-31-46(58(66)26-22-42-15-7-2-8-16-42)33-53(62(51)70)39-55-35-48(60(68)28-24-44-19-11-4-12-20-44)36-56(64(55)72)40-54-34-47(59(67)27-23-43-17-9-3-10-18-43)32-52(63(54)71)38-50(30-45)61(49)69;2*1-7(2)9-5-4-8(3)10(11)6-9/h2*29-36,41-44,69-72H,1-28,37-40H2;2*4,9H,1,5-6H2,2-3H3/t;;2*9-/m..11/s1.
What are the key properties of bis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one)?
bis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one) has a molecular weight of 2255.11 g/mol, XLogP of 35.69, 34 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-cyclohexyl-1-[11,17,23-tris(3-cyclohexylpropanoyl)-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propan-1-one);bis((5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one) is sourced from PubChem (CID 139195695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).