(2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione

C28H36O6 — CID 44567001

IUPAC(2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione
SMILESCC1=C(C)[C@]2(OC1=O)[C@H](O)[C@@H](C)[C@]1(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@@]31C
InChIInChI=1S/C28H36O6/c1-14-15(2)28(34-23(14)31)22(30)16(3)26(32)12-11-19-18-10-9-17-7-6-8-21(29)24(17,4)20(18)13-27(28,33)25(19,26)5/h6,8-9,16,18-20,22,30,32-33H,7,10-13H2,1-5H3/t16-,18+,19+,20+,22-,24+,25+,26-,27-,28+/m1/s1
InChIKeyPUGVQJIZFAUFIH-KVZDTKSGSA-N
MW468.59 g/mol
LogP3.01
Rot. Bonds

About (2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione

(2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione (PubChem CID 44567001) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is (2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione.

Molecular Properties

Compound Name(2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione
PubChem CID44567001
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name(2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione
SMILESCC1=C(C)[C@]2(OC1=O)[C@H](O)[C@@H](C)[C@]1(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@@]31C
InChIInChI=1S/C28H36O6/c1-14-15(2)28(34-23(14)31)22(30)16(3)26(32)12-11-19-18-10-9-17-7-6-8-21(29)24(17,4)20(18)13-27(28,33)25(19,26)5/h6,8-9,16,18-20,22,30,32-33H,7,10-13H2,1-5H3/t16-,18+,19+,20+,22-,24+,25+,26-,27-,28+/m1/s1
InChIKeyPUGVQJIZFAUFIH-KVZDTKSGSA-N
XLogP3.01
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione?
The IUPAC name of (2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione (CID 44567001) is (2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione.
What is the SMILES notation for (2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione?
The canonical SMILES for (2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione is CC1=C(C)[C@]2(OC1=O)[C@H](O)[C@@H](C)[C@]1(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@@]31C.
What is the InChIKey of (2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione?
The InChIKey is PUGVQJIZFAUFIH-KVZDTKSGSA-N. The full InChI is InChI=1S/C28H36O6/c1-14-15(2)28(34-23(14)31)22(30)16(3)26(32)12-11-19-18-10-9-17-7-6-8-21(29)24(17,4)20(18)13-27(28,33)25(19,26)5/h6,8-9,16,18-20,22,30,32-33H,7,10-13H2,1-5H3/t16-,18+,19+,20+,22-,24+,25+,26-,27-,28+/m1/s1.
What are the key properties of (2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione?
(2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione has a molecular weight of 468.59 g/mol, XLogP of 3.01, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,3R,4R,5S,5aR,6aS,6bR,12aS,12bS,12cS)-2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-dione is sourced from PubChem (CID 44567001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).