deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane

C35H62N2O9 — CID 167689659

About deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane

deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane (PubChem CID 167689659) has the molecular formula C35H62N2O9 and a molecular weight of 655.89 g/mol. Its IUPAC name is deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane.

Molecular Properties

• Compound Name: deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane
• PubChem CID: 167689659
• Molecular Formula: C35H62N2O9
• Molecular Weight: 655.89 g/mol
• Exact Mass: 655.45
• IUPAC Name: deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane
• SMILES: C.CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C.[H][2H]
• InChI: InChI=1S/C34H56N2O9.CH4.H2/c1-8-26(38)24(4)31-27(43-31)21-33(5,41)14-9-10-22(2)30-23(3)11-12-28(44-32(40)36-18-16-35-17-19-36)34(6,42-7)15-13-25(37)20-29(39)45-30;;/h9-12,14,23-28,30-31,35,37-38,41H,8,13,15-21H2,1-7H3;1H4;1H/b12-11+,14-9+,22-10+;;/t23-,24+,25+,26-,27+,28-,30+,31+,33-,34+;;/m0../s1/i;;1+1
• InChIKey: WSVVRHNUJWAAQG-HPWLYWMWSA-N
• XLogP: 4.15
• TPSA: 150.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.89
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane?

The IUPAC name of deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane (CID 167689659) is deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane.

What is the SMILES notation for deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane?

The canonical SMILES for deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane is C.CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C.[H][2H].

What is the InChIKey of deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane?

The InChIKey is WSVVRHNUJWAAQG-HPWLYWMWSA-N. The full InChI is InChI=1S/C34H56N2O9.CH4.H2/c1-8-26(38)24(4)31-27(43-31)21-33(5,41)14-9-10-22(2)30-23(3)11-12-28(44-32(40)36-18-16-35-17-19-36)34(6,42-7)15-13-25(37)20-29(39)45-30;;/h9-12,14,23-28,30-31,35,37-38,41H,8,13,15-21H2,1-7H3;1H4;1H/b12-11+,14-9+,22-10+;;/t23-,24+,25+,26-,27+,28-,30+,31+,33-,34+;;/m0../s1/i;;1+1.

What are the key properties of deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane?

deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane has a molecular weight of 655.89 g/mol, XLogP of 4.15, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for deuterium monohydride;[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane is sourced from PubChem (CID 167689659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).