(1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one

C32H50O6 — CID 100959742

IUPAC(1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one
SMILESCC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=CC2(C[C@@H](O)[C@@H](O)C[C@]12C)[C@H]1C(=O)OC[C@H]13
InChIInChI=1S/C32H50O6/c1-16(2)17(3)26(35)27(36)18(4)19-7-8-23-29(19,5)10-9-24-30(6)13-21(33)22(34)14-31(30)11-12-32(23,24)20-15-38-28(37)25(20)31/h11-12,16-27,33-36H,7-10,13-15H2,1-6H3/t17-,18+,19-,20-,21+,22-,23-,24-,25-,26-,27-,29-,30-,31?,32-/m1/s1
InChIKeyKYLPMEHSMBOPBQ-KLNFRCSOSA-N
MW530.75 g/mol
LogP3.95
Rot. Bonds5

About (1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one

(1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one (PubChem CID 100959742) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is (1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one.

Molecular Properties

Compound Name(1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one
PubChem CID100959742
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name(1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one
SMILESCC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=CC2(C[C@@H](O)[C@@H](O)C[C@]12C)[C@H]1C(=O)OC[C@H]13
InChIInChI=1S/C32H50O6/c1-16(2)17(3)26(35)27(36)18(4)19-7-8-23-29(19,5)10-9-24-30(6)13-21(33)22(34)14-31(30)11-12-32(23,24)20-15-38-28(37)25(20)31/h11-12,16-27,33-36H,7-10,13-15H2,1-6H3/t17-,18+,19-,20-,21+,22-,23-,24-,25-,26-,27-,29-,30-,31?,32-/m1/s1
InChIKeyKYLPMEHSMBOPBQ-KLNFRCSOSA-N
XLogP3.95
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.75
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one with MolForge

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

Launch Full Analysis

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
(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
(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
(2R,4R,5S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-methylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 135016205
(1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 162961959
(2R,5S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 46173984
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one?
The IUPAC name of (1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one (CID 100959742) is (1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one.
What is the SMILES notation for (1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one?
The canonical SMILES for (1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one is CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=CC2(C[C@@H](O)[C@@H](O)C[C@]12C)[C@H]1C(=O)OC[C@H]13.
What is the InChIKey of (1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one?
The InChIKey is KYLPMEHSMBOPBQ-KLNFRCSOSA-N. The full InChI is InChI=1S/C32H50O6/c1-16(2)17(3)26(35)27(36)18(4)19-7-8-23-29(19,5)10-9-24-30(6)13-21(33)22(34)14-31(30)11-12-32(23,24)20-15-38-28(37)25(20)31/h11-12,16-27,33-36H,7-10,13-15H2,1-6H3/t17-,18+,19-,20-,21+,22-,23-,24-,25-,26-,27-,29-,30-,31?,32-/m1/s1.
What are the key properties of (1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one?
(1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one has a molecular weight of 530.75 g/mol, XLogP of 3.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,9S,10R,12S,13R,16S,20R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-12,13-dihydroxy-6,10-dimethyl-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-17-one is sourced from PubChem (CID 100959742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).