(1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone

C29H34O12 — CID 171337468

About (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone

(1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone (PubChem CID 171337468) has the molecular formula C29H34O12 and a molecular weight of 574.58 g/mol. Its IUPAC name is (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone.

Molecular Properties

• Compound Name: (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone
• PubChem CID: 171337468
• Molecular Formula: C29H34O12
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.21
• IUPAC Name: (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone
• SMILES: C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@@]5(O)OC(C)(C)[C@@H]6C[C@@H]5O[C@@]53C(=O)[C@@]3(O[C@H]5[C@H](OC(=O)[C@]5(C)O)[C@@H]1[C@H]32)O4
• InChI: InChI=1S/C29H34O12/c1-11-15-16-19(24(5,34)21(33)36-16)39-29-17(15)23(4,18(11)31)6-7-25(41-29)10-26-12(8-13-28(25,37-13)20(29)32)22(2,3)40-27(26,35)9-14(30)38-26/h11-13,15-17,19,34-35H,6-10H2,1-5H3/t11-,12-,13-,15+,16+,17-,19-,23-,24+,25-,26+,27+,28+,29-/m0/s1
• InChIKey: XXSNIWGKBZINQX-QBCDWATDSA-N
• XLogP: 0.08
• TPSA: 167.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone?

The IUPAC name of (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone (CID 171337468) is (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone.

What is the SMILES notation for (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone?

The canonical SMILES for (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone is C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@@]5(O)OC(C)(C)[C@@H]6C[C@@H]5O[C@@]53C(=O)[C@@]3(O[C@H]5[C@H](OC(=O)[C@]5(C)O)[C@@H]1[C@H]32)O4.

What is the InChIKey of (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone?

The InChIKey is XXSNIWGKBZINQX-QBCDWATDSA-N. The full InChI is InChI=1S/C29H34O12/c1-11-15-16-19(24(5,34)21(33)36-16)39-29-17(15)23(4,18(11)31)6-7-25(41-29)10-26-12(8-13-28(25,37-13)20(29)32)22(2,3)40-27(26,35)9-14(30)38-26/h11-13,15-17,19,34-35H,6-10H2,1-5H3/t11-,12-,13-,15+,16+,17-,19-,23-,24+,25-,26+,27+,28+,29-/m0/s1.

What are the key properties of (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone?

(1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone has a molecular weight of 574.58 g/mol, XLogP of 0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26R,27S,30S)-10,26-dihydroxy-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone is sourced from PubChem (CID 171337468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).