4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane

C33H55NO10S — CID 143397969

IUPAC4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane
SMILESC=C(C)CC[C@H](O)C(=O)NC(OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CCCc2c(C)c(O)cc(O)c2C(=O)O)O1.C=S.CCC
InChIInChI=1S/C29H45NO10.C3H8.CH2S/c1-15(2)10-11-19(32)26(36)30-27(39-6)22-14-23(35)29(4,5)24(40-22)12-17(31)8-7-9-18-16(3)20(33)13-21(34)25(18)28(37)38;1-3-2;1-2/h13,17,19,22-24,27,31-35H,1,7-12,14H2,2-6H3,(H,30,36)(H,37,38);3H2,1-2H3;1H2/t17-,19+,22+,23-,24-,27?;;/m1../s1
InChIKeyGRCIVJJZBYLVPN-GXBCVERVSA-N
MW657.87 g/mol
LogP4.56
Rot. Bonds14

About 4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane

4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane (PubChem CID 143397969) has the molecular formula C33H55NO10S and a molecular weight of 657.87 g/mol. Its IUPAC name is 4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane.

Molecular Properties

Compound Name4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane
PubChem CID143397969
Molecular FormulaC33H55NO10S
Molecular Weight657.87 g/mol
Exact Mass657.35
IUPAC Name4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane
SMILESC=C(C)CC[C@H](O)C(=O)NC(OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CCCc2c(C)c(O)cc(O)c2C(=O)O)O1.C=S.CCC
InChIInChI=1S/C29H45NO10.C3H8.CH2S/c1-15(2)10-11-19(32)26(36)30-27(39-6)22-14-23(35)29(4,5)24(40-22)12-17(31)8-7-9-18-16(3)20(33)13-21(34)25(18)28(37)38;1-3-2;1-2/h13,17,19,22-24,27,31-35H,1,7-12,14H2,2-6H3,(H,30,36)(H,37,38);3H2,1-2H3;1H2/t17-,19+,22+,23-,24-,27?;;/m1../s1
InChIKeyGRCIVJJZBYLVPN-GXBCVERVSA-N
XLogP4.56
TPSA186.01 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.87
LogP ≤ 54.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane?
The IUPAC name of 4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane (CID 143397969) is 4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane.
What is the SMILES notation for 4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane?
The canonical SMILES for 4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane is C=C(C)CC[C@H](O)C(=O)NC(OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CCCc2c(C)c(O)cc(O)c2C(=O)O)O1.C=S.CCC.
What is the InChIKey of 4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane?
The InChIKey is GRCIVJJZBYLVPN-GXBCVERVSA-N. The full InChI is InChI=1S/C29H45NO10.C3H8.CH2S/c1-15(2)10-11-19(32)26(36)30-27(39-6)22-14-23(35)29(4,5)24(40-22)12-17(31)8-7-9-18-16(3)20(33)13-21(34)25(18)28(37)38;1-3-2;1-2/h13,17,19,22-24,27,31-35H,1,7-12,14H2,2-6H3,(H,30,36)(H,37,38);3H2,1-2H3;1H2/t17-,19+,22+,23-,24-,27?;;/m1../s1.
What are the key properties of 4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane?
4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane has a molecular weight of 657.87 g/mol, XLogP of 4.56, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-2-[(4R)-4-hydroxy-5-[(2R,4R,6S)-4-hydroxy-6-[[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]pentyl]-3-methylbenzoic acid;methanethione;propane is sourced from PubChem (CID 143397969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).