(4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione

C29H40O6 — CID 155459864

IUPAC(4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
SMILESCC[C@@]12CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)(O)[C@@]5(C)O)[C@]4(C)CC[C@@]3(C)[C@@H]1C[C@@H](C)C(=O)[C@H]2O
InChIInChI=1S/C29H40O6/c1-7-28-13-12-25(4)19-9-8-17-18(15-21(30)29(34,35)27(17,6)33)24(19,3)10-11-26(25,5)20(28)14-16(2)22(31)23(28)32/h8-9,15-16,20,23,32-35H,7,10-14H2,1-6H3/t16-,20+,23-,24+,25-,26+,27+,28-/m1/s1
InChIKeyPUQMQHQBLUMVAW-MABHOWAQSA-N
MW484.63 g/mol
LogP3.38
Rot. Bonds1

About (4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione

(4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione (PubChem CID 155459864) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is (4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione.

Molecular Properties

Compound Name(4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
PubChem CID155459864
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name(4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
SMILESCC[C@@]12CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)(O)[C@@]5(C)O)[C@]4(C)CC[C@@]3(C)[C@@H]1C[C@@H](C)C(=O)[C@H]2O
InChIInChI=1S/C29H40O6/c1-7-28-13-12-25(4)19-9-8-17-18(15-21(30)29(34,35)27(17,6)33)24(19,3)10-11-26(25,5)20(28)14-16(2)22(31)23(28)32/h8-9,15-16,20,23,32-35H,7,10-14H2,1-6H3/t16-,20+,23-,24+,25-,26+,27+,28-/m1/s1
InChIKeyPUQMQHQBLUMVAW-MABHOWAQSA-N
XLogP3.38
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione?
The IUPAC name of (4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione (CID 155459864) is (4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione.
What is the SMILES notation for (4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione?
The canonical SMILES for (4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione is CC[C@@]12CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)(O)[C@@]5(C)O)[C@]4(C)CC[C@@]3(C)[C@@H]1C[C@@H](C)C(=O)[C@H]2O.
What is the InChIKey of (4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione?
The InChIKey is PUQMQHQBLUMVAW-MABHOWAQSA-N. The full InChI is InChI=1S/C29H40O6/c1-7-28-13-12-25(4)19-9-8-17-18(15-21(30)29(34,35)27(17,6)33)24(19,3)10-11-26(25,5)20(28)14-16(2)22(31)23(28)32/h8-9,15-16,20,23,32-35H,7,10-14H2,1-6H3/t16-,20+,23-,24+,25-,26+,27+,28-/m1/s1.
What are the key properties of (4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione?
(4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione has a molecular weight of 484.63 g/mol, XLogP of 3.38, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6aS,6bS,8aR,9S,11R,12aS,14aR)-8a-ethyl-3,3,4,9-tetrahydroxy-4,6a,6b,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione is sourced from PubChem (CID 155459864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).