(1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol

C30H51NO2 — CID 129103301

About (1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol

(1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol (PubChem CID 129103301) has the molecular formula C30H51NO2 and a molecular weight of 457.74 g/mol. Its IUPAC name is (1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol.

Molecular Properties

• Compound Name: (1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol
• PubChem CID: 129103301
• Molecular Formula: C30H51NO2
• Molecular Weight: 457.74 g/mol
• Exact Mass: 457.39
• IUPAC Name: (1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol
• SMILES: CC1=C(CC[C@H](C)CNC(C)C)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CCC5(C)[C@H]4CC[C@]3(C)[C@@H]12
• InChI: InChI=1S/C30H51NO2/c1-18(2)31-17-19(3)7-10-26-20(4)28-27(33-26)16-25-23-9-8-21-15-22(32)11-13-29(21,5)24(23)12-14-30(25,28)6/h18-19,21-25,27-28,31-32H,7-17H2,1-6H3/t19-,21-,22-,23+,24-,25-,27-,28-,29?,30-/m0/s1
• InChIKey: RVJFGQAGFBOOJX-ZXCFKXKASA-N
• XLogP: 6.70
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.74
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol?

The IUPAC name of (1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol (CID 129103301) is (1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol.

What is the SMILES notation for (1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol?

The canonical SMILES for (1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol is CC1=C(CC[C@H](C)CNC(C)C)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CCC5(C)[C@H]4CC[C@]3(C)[C@@H]12.

What is the InChIKey of (1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol?

The InChIKey is RVJFGQAGFBOOJX-ZXCFKXKASA-N. The full InChI is InChI=1S/C30H51NO2/c1-18(2)31-17-19(3)7-10-26-20(4)28-27(33-26)16-25-23-9-8-21-15-22(32)11-13-29(21,5)24(23)12-14-30(25,28)6/h18-19,21-25,27-28,31-32H,7-17H2,1-6H3/t19-,21-,22-,23+,24-,25-,27-,28-,29?,30-/m0/s1.

What are the key properties of (1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol?

(1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol has a molecular weight of 457.74 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol is sourced from PubChem (CID 129103301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).