(1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione

C27H38O3 — CID 163110720

IUPAC(1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione
SMILESCC1=CC(=O)C(=O)C2=C1O[C@@]1(C2)[C@@H](C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C27H38O3/c1-16-14-19(28)22(29)18-15-27(30-23(16)18)17(2)8-9-21-25(5)12-7-11-24(3,4)20(25)10-13-26(21,27)6/h14,17,20-21H,7-13,15H2,1-6H3/t17-,20-,21+,25-,26+,27-/m0/s1
InChIKeyLEDSCTGHBKLLJP-XBCOVPHVSA-N
MW410.60 g/mol
LogP6.18
Rot. Bonds

About (1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione

(1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione (PubChem CID 163110720) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is (1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione.

Molecular Properties

Compound Name(1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione
PubChem CID163110720
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name(1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione
SMILESCC1=CC(=O)C(=O)C2=C1O[C@@]1(C2)[C@@H](C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C27H38O3/c1-16-14-19(28)22(29)18-15-27(30-23(16)18)17(2)8-9-21-25(5)12-7-11-24(3,4)20(25)10-13-26(21,27)6/h14,17,20-21H,7-13,15H2,1-6H3/t17-,20-,21+,25-,26+,27-/m0/s1
InChIKeyLEDSCTGHBKLLJP-XBCOVPHVSA-N
XLogP6.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione?
The IUPAC name of (1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione (CID 163110720) is (1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione.
What is the SMILES notation for (1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione?
The canonical SMILES for (1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione is CC1=CC(=O)C(=O)C2=C1O[C@@]1(C2)[C@@H](C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C.
What is the InChIKey of (1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione?
The InChIKey is LEDSCTGHBKLLJP-XBCOVPHVSA-N. The full InChI is InChI=1S/C27H38O3/c1-16-14-19(28)22(29)18-15-27(30-23(16)18)17(2)8-9-21-25(5)12-7-11-24(3,4)20(25)10-13-26(21,27)6/h14,17,20-21H,7-13,15H2,1-6H3/t17-,20-,21+,25-,26+,27-/m0/s1.
What are the key properties of (1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione?
(1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione has a molecular weight of 410.60 g/mol, XLogP of 6.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,4bS,8aS,10aR)-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione is sourced from PubChem (CID 163110720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).