(1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione

C30H42O4 — CID 6711550

IUPAC(1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione
SMILESCC1=C[C@]2(CC(C)C3C(CC4(C)C5CCC6C(C)(C)C(=O)CC[C@@]67C[C@@]57CC[C@]34C)O2)OC1=O
InChIInChI=1S/C30H42O4/c1-17-13-30(14-18(2)24(32)34-30)33-19-15-27(6)21-8-7-20-25(3,4)22(31)9-10-28(20)16-29(21,28)12-11-26(27,5)23(17)19/h14,17,19-21,23H,7-13,15-16H2,1-6H3/t17?,19?,20?,21?,23?,26-,27?,28-,29+,30+/m1/s1
InChIKeyULWBDUNMGKITLY-IOHABJLPSA-N
MW466.66 g/mol
LogP6.23
Rot. Bonds

About (1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione

(1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione (PubChem CID 6711550) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is (1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione.

Molecular Properties

Compound Name(1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione
PubChem CID6711550
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name(1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione
SMILESCC1=C[C@]2(CC(C)C3C(CC4(C)C5CCC6C(C)(C)C(=O)CC[C@@]67C[C@@]57CC[C@]34C)O2)OC1=O
InChIInChI=1S/C30H42O4/c1-17-13-30(14-18(2)24(32)34-30)33-19-15-27(6)21-8-7-20-25(3,4)22(31)9-10-28(20)16-29(21,28)12-11-26(27,5)23(17)19/h14,17,19-21,23H,7-13,15-16H2,1-6H3/t17?,19?,20?,21?,23?,26-,27?,28-,29+,30+/m1/s1
InChIKeyULWBDUNMGKITLY-IOHABJLPSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione with MolForge

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Related Compounds

(1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione
CID 163023427
(1R,4R,5S,6R,10R,12S,13S,16S,21S)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione
CID 163023426
(1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162883439
(1S,3S,12R,14S,17R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-one
CID 146158566
(1S,3R,8R,11S,12S,15R,16R)-15-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 122179258
3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione
CID 73048461
3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoic acid
CID 23238576
15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162943561
[3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate
CID 163023603
(1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162955413
(1S,3R,8R,11S,12S,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 163000437
(1S,3R,12S,15R,16R)-15-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 44511353

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione?
The IUPAC name of (1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione (CID 6711550) is (1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione.
What is the SMILES notation for (1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione?
The canonical SMILES for (1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione is CC1=C[C@]2(CC(C)C3C(CC4(C)C5CCC6C(C)(C)C(=O)CC[C@@]67C[C@@]57CC[C@]34C)O2)OC1=O.
What is the InChIKey of (1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione?
The InChIKey is ULWBDUNMGKITLY-IOHABJLPSA-N. The full InChI is InChI=1S/C30H42O4/c1-17-13-30(14-18(2)24(32)34-30)33-19-15-27(6)21-8-7-20-25(3,4)22(31)9-10-28(20)16-29(21,28)12-11-26(27,5)23(17)19/h14,17,19-21,23H,7-13,15-16H2,1-6H3/t17?,19?,20?,21?,23?,26-,27?,28-,29+,30+/m1/s1.
What are the key properties of (1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione?
(1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione has a molecular weight of 466.66 g/mol, XLogP of 6.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione is sourced from PubChem (CID 6711550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).