[(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea

C32H54N2O7 — CID 91556584

About [(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea

[(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea (PubChem CID 91556584) has the molecular formula C32H54N2O7 and a molecular weight of 578.79 g/mol. Its IUPAC name is [(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea.

Molecular Properties

• Compound Name: [(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea
• PubChem CID: 91556584
• Molecular Formula: C32H54N2O7
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.39
• IUPAC Name: [(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea
• SMILES: C=CC=C[C@H](C)[C@H](NC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)CC=C[C@H](C)[C@@H](O)[C@@H](C)C=C[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C
• InChI: InChI=1S/C32H54N2O7/c1-9-10-12-18(2)27(34-32(33)40)23(7)29(37)20(4)14-11-13-19(3)28(36)21(5)15-16-25(35)17-26-22(6)30(38)24(8)31(39)41-26/h9-13,15-16,18-30,35-38H,1,14,17H2,2-8H3,(H3,33,34,40)/t18-,19-,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30-/m0/s1
• InChIKey: GOUKZGMNRQDHLQ-NQOZCFENSA-N
• XLogP: 3.48
• TPSA: 162.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea?

The IUPAC name of [(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea (CID 91556584) is [(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea.

What is the SMILES notation for [(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea?

The canonical SMILES for [(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea is C=CC=C[C@H](C)[C@H](NC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)CC=C[C@H](C)[C@@H](O)[C@@H](C)C=C[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C.

What is the InChIKey of [(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea?

The InChIKey is GOUKZGMNRQDHLQ-NQOZCFENSA-N. The full InChI is InChI=1S/C32H54N2O7/c1-9-10-12-18(2)27(34-32(33)40)23(7)29(37)20(4)14-11-13-19(3)28(36)21(5)15-16-25(35)17-26-22(6)30(38)24(8)31(39)41-26/h9-13,15-16,18-30,35-38H,1,14,17H2,2-8H3,(H3,33,34,40)/t18-,19-,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30-/m0/s1.

What are the key properties of [(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea?

[(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea has a molecular weight of 578.79 g/mol, XLogP of 3.48, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,6S,7R,8R,9S,13S,14R,15S,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl]urea is sourced from PubChem (CID 91556584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).