(3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one

C44H68O12 — CID 146505006

IUPAC(3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one
SMILESC=C1[C@H](C)C[C@@H]2CC[C@@H]3OC(CCC4C[C@H]5OC6C(OC)[C@H]7O[C@H](CC[C@@H]7O[C@H]6C5O4)CC(=O)C[C@@H]4[C@@H](OC)[C@@H](C[C@H]5COC(C)(C)O5)O[C@H]4C[C@H]1O2)CC3C
InChIInChI=1S/C44H68O12/c1-22-14-27-10-12-32-23(2)15-26(49-32)8-9-29-18-37-40(52-29)42-43(55-37)41(47-7)39-33(54-42)13-11-28(51-39)16-25(45)17-31-35(20-34(50-27)24(22)3)53-36(38(31)46-6)19-30-21-48-44(4,5)56-30/h22-23,26-43H,3,8-21H2,1-2,4-7H3/t22-,23?,26?,27+,28-,29?,30+,31+,32+,33+,34-,35+,36-,37-,38-,39+,40?,41?,42+,43?/m1/s1
InChIKeyWAKXKHJYFZXVFD-VBDULDMRSA-N
MW789.02 g/mol
LogP5.64
Rot. Bonds4

About (3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one

(3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one (PubChem CID 146505006) has the molecular formula C44H68O12 and a molecular weight of 789.02 g/mol. Its IUPAC name is (3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one.

Molecular Properties

Compound Name(3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one
PubChem CID146505006
Molecular FormulaC44H68O12
Molecular Weight789.02 g/mol
Exact Mass788.47
IUPAC Name(3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one
SMILESC=C1[C@H](C)C[C@@H]2CC[C@@H]3OC(CCC4C[C@H]5OC6C(OC)[C@H]7O[C@H](CC[C@@H]7O[C@H]6C5O4)CC(=O)C[C@@H]4[C@@H](OC)[C@@H](C[C@H]5COC(C)(C)O5)O[C@H]4C[C@H]1O2)CC3C
InChIInChI=1S/C44H68O12/c1-22-14-27-10-12-32-23(2)15-26(49-32)8-9-29-18-37-40(52-29)42-43(55-37)41(47-7)39-33(54-42)13-11-28(51-39)16-25(45)17-31-35(20-34(50-27)24(22)3)53-36(38(31)46-6)19-30-21-48-44(4,5)56-30/h22-23,26-43H,3,8-21H2,1-2,4-7H3/t22-,23?,26?,27+,28-,29?,30+,31+,32+,33+,34-,35+,36-,37-,38-,39+,40?,41?,42+,43?/m1/s1
InChIKeyWAKXKHJYFZXVFD-VBDULDMRSA-N
XLogP5.64
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.02
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one?
The IUPAC name of (3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one (CID 146505006) is (3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one.
What is the SMILES notation for (3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one?
The canonical SMILES for (3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one is C=C1[C@H](C)C[C@@H]2CC[C@@H]3OC(CCC4C[C@H]5OC6C(OC)[C@H]7O[C@H](CC[C@@H]7O[C@H]6C5O4)CC(=O)C[C@@H]4[C@@H](OC)[C@@H](C[C@H]5COC(C)(C)O5)O[C@H]4C[C@H]1O2)CC3C.
What is the InChIKey of (3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one?
The InChIKey is WAKXKHJYFZXVFD-VBDULDMRSA-N. The full InChI is InChI=1S/C44H68O12/c1-22-14-27-10-12-32-23(2)15-26(49-32)8-9-29-18-37-40(52-29)42-43(55-37)41(47-7)39-33(54-42)13-11-28(51-39)16-25(45)17-31-35(20-34(50-27)24(22)3)53-36(38(31)46-6)19-30-21-48-44(4,5)56-30/h22-23,26-43H,3,8-21H2,1-2,4-7H3/t22-,23?,26?,27+,28-,29?,30+,31+,32+,33+,34-,35+,36-,37-,38-,39+,40?,41?,42+,43?/m1/s1.
What are the key properties of (3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one?
(3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one has a molecular weight of 789.02 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12S,15S,17R,19R,21S,23R,24R,25S,29R,32S,34S,36S)-23-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-24,35-dimethoxy-11,17-dimethyl-18-methylidene-2,5,22,33,37,38,39-heptaoxaoctacyclo[27.5.3.13,6.19,12.115,19.04,34.021,25.032,36]tetracontan-27-one is sourced from PubChem (CID 146505006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).