(4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione

C26H36O4 — CID 155562422

IUPAC(4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
SMILESC[C@@H]1CC(=O)O[C@@]12CC[C@@]1(C)C2=CC(=O)[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C26H36O4/c1-15-13-20(29)30-26(15)12-11-24(5)18(26)14-16(27)21-23(4)9-8-19(28)22(2,3)17(23)7-10-25(21,24)6/h14-15,17,21H,7-13H2,1-6H3/t15-,17+,21+,23+,24+,25+,26+/m1/s1
InChIKeyTUVXZFRJBJGPCX-CVLYPPSVSA-N
MW412.57 g/mol
LogP5.05
Rot. Bonds

About (4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione

(4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione (PubChem CID 155562422) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is (4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione.

Molecular Properties

Compound Name(4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
PubChem CID155562422
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name(4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
SMILESC[C@@H]1CC(=O)O[C@@]12CC[C@@]1(C)C2=CC(=O)[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C26H36O4/c1-15-13-20(29)30-26(15)12-11-24(5)18(26)14-16(27)21-23(4)9-8-19(28)22(2,3)17(23)7-10-25(21,24)6/h14-15,17,21H,7-13H2,1-6H3/t15-,17+,21+,23+,24+,25+,26+/m1/s1
InChIKeyTUVXZFRJBJGPCX-CVLYPPSVSA-N
XLogP5.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione with MolForge

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Related Compounds

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CID 139485006
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-4a-carboxylate
CID 629026
methyl (2R,4aR,6aR,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 23798188
(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione
CID 162534159
(5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione
CID 23425609
hexyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 155223739
benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
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(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
CID 122473556
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CID 59409417
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CID 169409031
(3R,3aR,5aS,5bR,7aR,11aR,11bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-one
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Frequently Asked Questions

What is the IUPAC name of (4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione?
The IUPAC name of (4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione (CID 155562422) is (4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione.
What is the SMILES notation for (4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione?
The canonical SMILES for (4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione is C[C@@H]1CC(=O)O[C@@]12CC[C@@]1(C)C2=CC(=O)[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione?
The InChIKey is TUVXZFRJBJGPCX-CVLYPPSVSA-N. The full InChI is InChI=1S/C26H36O4/c1-15-13-20(29)30-26(15)12-11-24(5)18(26)14-16(27)21-23(4)9-8-19(28)22(2,3)17(23)7-10-25(21,24)6/h14-15,17,21H,7-13H2,1-6H3/t15-,17+,21+,23+,24+,25+,26+/m1/s1.
What are the key properties of (4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione?
(4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione has a molecular weight of 412.57 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,5R,8S,9S,10S,14R,17S)-4,4,4',8,10,14-hexamethylspiro[1,2,5,6,7,9,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione is sourced from PubChem (CID 155562422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).