CID 59047529

C30H38AcO12 — CID 59047529

IUPAC—

SMILES[Ac].[CH][C@@H](c1ccco1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C

InChIInChI=1S/C30H38O12.Ac/c1-13-17(42-26(36)21(33)14(2)16-8-7-9-39-16)11-30(38)25(41-15(3)31)23-28(6,18(32)10-19-29(23,37)12-40-19)24(35)22(34)20(13)27(30,4)5;/h2,7-9,14,17-19,21-23,25,32-34,37-38H,10-12H2,1,3-6H3;/t14-,17-,18-,19+,21+,22+,23-,25-,28+,29-,30+;/m0./s1

InChIKeyVHHJJKGCOREIDM-OCMYMEANSA-N

MW817.62 g/mol

LogP0.22

Rot. Bonds5

About CID 59047529

CID 59047529 (PubChem CID 59047529) has the molecular formula C30H38AcO12 and a molecular weight of 817.62 g/mol.

Molecular Properties

Compound Name	CID 59047529
PubChem CID	59047529
Molecular Formula	C30H38AcO12
Molecular Weight	817.62 g/mol
Exact Mass	817.26
IUPAC Name	—
SMILES	[Ac].[CH][C@@H](c1ccco1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
InChI	InChI=1S/C30H38O12.Ac/c1-13-17(42-26(36)21(33)14(2)16-8-7-9-39-16)11-30(38)25(41-15(3)31)23-28(6,18(32)10-19-29(23,37)12-40-19)24(35)22(34)20(13)27(30,4)5;/h2,7-9,14,17-19,21-23,25,32-34,37-38H,10-12H2,1,3-6H3;/t14-,17-,18-,19+,21+,22+,23-,25-,28+,29-,30+;/m0./s1
InChIKey	VHHJJKGCOREIDM-OCMYMEANSA-N
XLogP	0.22
TPSA	193.19 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.62
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 59047529?

The IUPAC name of CID 59047529 (CID 59047529) is not available.

What is the SMILES notation for CID 59047529?

The canonical SMILES for CID 59047529 is [Ac].[CH][C@@H](c1ccco1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C.

What is the InChIKey of CID 59047529?

The InChIKey is VHHJJKGCOREIDM-OCMYMEANSA-N. The full InChI is InChI=1S/C30H38O12.Ac/c1-13-17(42-26(36)21(33)14(2)16-8-7-9-39-16)11-30(38)25(41-15(3)31)23-28(6,18(32)10-19-29(23,37)12-40-19)24(35)22(34)20(13)27(30,4)5;/h2,7-9,14,17-19,21-23,25,32-34,37-38H,10-12H2,1,3-6H3;/t14-,17-,18-,19+,21+,22+,23-,25-,28+,29-,30+;/m0./s1.

What are the key properties of CID 59047529?

CID 59047529 has a molecular weight of 817.62 g/mol, XLogP of 0.22, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59047529 is sourced from PubChem (CID 59047529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).