[11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol

C44H56O4 — CID 10416799

IUPAC[11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol
SMILESCc1c(CO)c(C)c2c(C)c1Cc1c(C)c(CO)c(C)c(c1C)Cc1c(C)c(CO)c(C)c(c1C)Cc1c(C)c(CO)c(C)c(c1C)C2
InChIInChI=1S/C44H56O4/c1-21-33-13-35-22(2)37(29(9)42(18-46)27(35)7)15-39-24(4)40(32(12)44(20-48)31(39)11)16-38-23(3)36(28(8)43(19-47)30(38)10)14-34(21)26(6)41(17-45)25(33)5/h45-48H,13-20H2,1-12H3
InChIKeyIVMSELWAOZKAGE-UHFFFAOYSA-N
MW648.93 g/mol
LogP8.03
Rot. Bonds4

About [11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol

[11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol (PubChem CID 10416799) has the molecular formula C44H56O4 and a molecular weight of 648.93 g/mol. Its IUPAC name is [11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol.

Molecular Properties

Compound Name[11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol
PubChem CID10416799
Molecular FormulaC44H56O4
Molecular Weight648.93 g/mol
Exact Mass648.42
IUPAC Name[11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol
SMILESCc1c(CO)c(C)c2c(C)c1Cc1c(C)c(CO)c(C)c(c1C)Cc1c(C)c(CO)c(C)c(c1C)Cc1c(C)c(CO)c(C)c(c1C)C2
InChIInChI=1S/C44H56O4/c1-21-33-13-35-22(2)37(29(9)42(18-46)27(35)7)15-39-24(4)40(32(12)44(20-48)31(39)11)16-38-23(3)36(28(8)43(19-47)30(38)10)14-34(21)26(6)41(17-45)25(33)5/h45-48H,13-20H2,1-12H3
InChIKeyIVMSELWAOZKAGE-UHFFFAOYSA-N
XLogP8.03
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol?
The IUPAC name of [11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol (CID 10416799) is [11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol.
What is the SMILES notation for [11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol?
The canonical SMILES for [11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol is Cc1c(CO)c(C)c2c(C)c1Cc1c(C)c(CO)c(C)c(c1C)Cc1c(C)c(CO)c(C)c(c1C)Cc1c(C)c(CO)c(C)c(c1C)C2.
What is the InChIKey of [11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol?
The InChIKey is IVMSELWAOZKAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56O4/c1-21-33-13-35-22(2)37(29(9)42(18-46)27(35)7)15-39-24(4)40(32(12)44(20-48)31(39)11)16-38-23(3)36(28(8)43(19-47)30(38)10)14-34(21)26(6)41(17-45)25(33)5/h45-48H,13-20H2,1-12H3.
What are the key properties of [11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol?
[11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol has a molecular weight of 648.93 g/mol, XLogP of 8.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol is sourced from PubChem (CID 10416799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).