CID 59047534

C30H38O9S — CID 59047534

IUPAC—

SMILES[CH][C@@H](c1cccs1)[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]4CC[C@@]3(C)C(=O)CC(=C1C)C2(C)C

InChIInChI=1S/C30H38O9S/c1-15-18-12-21(32)28(6)10-9-22-29(35,14-37-22)24(28)25(38-17(3)31)30(36,27(18,4)5)13-19(15)39-26(34)23(33)16(2)20-8-7-11-40-20/h2,7-8,11,16,19,22-25,33,35-36H,9-10,12-14H2,1,3-6H3/t16-,19-,22+,23+,24-,25-,28-,29-,30+/m0/s1

InChIKeyDNAGZSINZDZGOA-OTIWFKAVSA-N

MW574.69 g/mol

LogP2.74

Rot. Bonds5

About CID 59047534

CID 59047534 (PubChem CID 59047534) has the molecular formula C30H38O9S and a molecular weight of 574.69 g/mol.

Molecular Properties

Compound Name	CID 59047534
PubChem CID	59047534
Molecular Formula	C30H38O9S
Molecular Weight	574.69 g/mol
Exact Mass	574.22
IUPAC Name	—
SMILES	[CH][C@@H](c1cccs1)[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]4CC[C@@]3(C)C(=O)CC(=C1C)C2(C)C
InChI	InChI=1S/C30H38O9S/c1-15-18-12-21(32)28(6)10-9-22-29(35,14-37-22)24(28)25(38-17(3)31)30(36,27(18,4)5)13-19(15)39-26(34)23(33)16(2)20-8-7-11-40-20/h2,7-8,11,16,19,22-25,33,35-36H,9-10,12-14H2,1,3-6H3/t16-,19-,22+,23+,24-,25-,28-,29-,30+/m0/s1
InChIKey	DNAGZSINZDZGOA-OTIWFKAVSA-N
XLogP	2.74
TPSA	139.59 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 59047534?

The IUPAC name of CID 59047534 (CID 59047534) is not available.

What is the SMILES notation for CID 59047534?

The canonical SMILES for CID 59047534 is [CH][C@@H](c1cccs1)[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]4CC[C@@]3(C)C(=O)CC(=C1C)C2(C)C.

What is the InChIKey of CID 59047534?

The InChIKey is DNAGZSINZDZGOA-OTIWFKAVSA-N. The full InChI is InChI=1S/C30H38O9S/c1-15-18-12-21(32)28(6)10-9-22-29(35,14-37-22)24(28)25(38-17(3)31)30(36,27(18,4)5)13-19(15)39-26(34)23(33)16(2)20-8-7-11-40-20/h2,7-8,11,16,19,22-25,33,35-36H,9-10,12-14H2,1,3-6H3/t16-,19-,22+,23+,24-,25-,28-,29-,30+/m0/s1.

What are the key properties of CID 59047534?

CID 59047534 has a molecular weight of 574.69 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59047534 is sourced from PubChem (CID 59047534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).