(5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one

C27H46O6 — CID 59966940

IUPAC(5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one
SMILESCC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C1CCC2C3OC(=O)[C@H]4C[C@H](O)[C@@H](O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H46O6/c1-13(2)14(3)22(30)23(31)15(4)16-7-8-17-24-18(9-10-26(16,17)5)27(6)12-21(29)20(28)11-19(27)25(32)33-24/h13-24,28-31H,7-12H2,1-6H3/t14-,15+,16?,17?,18?,19+,20-,21-,22+,23+,24?,26+,27+/m0/s1
InChIKeyIMYYBUZNUMNJRG-KQEYNOOLSA-N
MW466.66 g/mol
LogP3.14
Rot. Bonds5

About (5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one

(5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one (PubChem CID 59966940) has the molecular formula C27H46O6 and a molecular weight of 466.66 g/mol. Its IUPAC name is (5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one.

Molecular Properties

Compound Name(5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one
PubChem CID59966940
Molecular FormulaC27H46O6
Molecular Weight466.66 g/mol
Exact Mass466.33
IUPAC Name(5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one
SMILESCC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C1CCC2C3OC(=O)[C@H]4C[C@H](O)[C@@H](O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H46O6/c1-13(2)14(3)22(30)23(31)15(4)16-7-8-17-24-18(9-10-26(16,17)5)27(6)12-21(29)20(28)11-19(27)25(32)33-24/h13-24,28-31H,7-12H2,1-6H3/t14-,15+,16?,17?,18?,19+,20-,21-,22+,23+,24?,26+,27+/m0/s1
InChIKeyIMYYBUZNUMNJRG-KQEYNOOLSA-N
XLogP3.14
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one with MolForge

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Related Compounds

(1R,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181621
(1S,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181623
(1S,2R,4R,5S,7S,11S,12S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 57404554
(1R,2R,4R,5S,7R,11R,12S,15R,16R)-15-[(2S,3R,4S,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 53393717
(1R,2R,4S,5R,7S,11R,12S,15S,16S)-15-[(2R,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 98078312
(2S,3R,5S,8R,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 161437149
(2R,3S,10R,13S,17R)-17-[(3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 70861779
(2R,3S,5R,8R,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 161437148
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 13039037
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 13039044
(1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 15432577
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 18635280

Frequently Asked Questions

What is the IUPAC name of (5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one?
The IUPAC name of (5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one (CID 59966940) is (5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one.
What is the SMILES notation for (5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one?
The canonical SMILES for (5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one is CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C1CCC2C3OC(=O)[C@H]4C[C@H](O)[C@@H](O)C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one?
The InChIKey is IMYYBUZNUMNJRG-KQEYNOOLSA-N. The full InChI is InChI=1S/C27H46O6/c1-13(2)14(3)22(30)23(31)15(4)16-7-8-17-24-18(9-10-26(16,17)5)27(6)12-21(29)20(28)11-19(27)25(32)33-24/h13-24,28-31H,7-12H2,1-6H3/t14-,15+,16?,17?,18?,19+,20-,21-,22+,23+,24?,26+,27+/m0/s1.
What are the key properties of (5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one?
(5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one has a molecular weight of 466.66 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S,8S,9aR,11aR)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-2,3,3a,3b,5a,6,7,8,9,9b,10,11-dodecahydro-1H-indeno[4,5-c]isochromen-5-one is sourced from PubChem (CID 59966940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).