(4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

C30H47IO5 — CID 89122098

IUPAC(4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
SMILESCC(C)(O)CCC(I)[C@](C)(O)C1CCC2C3=CC(=O)C4C[C@H]5OC(C)(C)O[C@H]5CC4(C)C3CCC21C
InChIInChI=1S/C30H47IO5/c1-26(2,33)12-11-25(31)30(7,34)24-9-8-18-17-14-21(32)20-15-22-23(36-27(3,4)35-22)16-29(20,6)19(17)10-13-28(18,24)5/h14,18-20,22-25,33-34H,8-13,15-16H2,1-7H3/t18?,19?,20?,22-,23+,24?,25?,28?,29?,30-/m1/s1
InChIKeyURWRMBIFHRSNCP-OZUKMSMXSA-N
MW614.61 g/mol
LogP5.98
Rot. Bonds5

About (4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

(4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one (PubChem CID 89122098) has the molecular formula C30H47IO5 and a molecular weight of 614.61 g/mol. Its IUPAC name is (4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one.

Molecular Properties

Compound Name(4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
PubChem CID89122098
Molecular FormulaC30H47IO5
Molecular Weight614.61 g/mol
Exact Mass614.25
IUPAC Name(4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
SMILESCC(C)(O)CCC(I)[C@](C)(O)C1CCC2C3=CC(=O)C4C[C@H]5OC(C)(C)O[C@H]5CC4(C)C3CCC21C
InChIInChI=1S/C30H47IO5/c1-26(2,33)12-11-25(31)30(7,34)24-9-8-18-17-14-21(32)20-15-22-23(36-27(3,4)35-22)16-29(20,6)19(17)10-13-28(18,24)5/h14,18-20,22-25,33-34H,8-13,15-16H2,1-7H3/t18?,19?,20?,22-,23+,24?,25?,28?,29?,30-/m1/s1
InChIKeyURWRMBIFHRSNCP-OZUKMSMXSA-N
XLogP5.98
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one with MolForge

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Related Compounds

Ecdysterone 2,3:20,22-diacetonide
CID 11082278
20-Hydroxyecdysone 20,22-acetonide
CID 11060391
Integristerone A 20,22-Acetonide
CID 70684796
(3S,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 14828330
Makisterone C 2,320,22-Diacetonide
CID 70686961
(3S,5S,9R,10R,13R,14S,17S)-3,14-dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 70691138
(1R,2R,4S,8R,10R,14S,17S,18R)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
CID 11060392
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162971721
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 3808392
14-Hydroxy-2,6,6,18-tetramethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
CID 13889304
2,3,14-trihydroxy-17-[5-(4-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162971720
Ajugasterone C 2,320,22-Diacetonide
CID 12044242

Frequently Asked Questions

What is the IUPAC name of (4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
The IUPAC name of (4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one (CID 89122098) is (4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one.
What is the SMILES notation for (4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
The canonical SMILES for (4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one is CC(C)(O)CCC(I)[C@](C)(O)C1CCC2C3=CC(=O)C4C[C@H]5OC(C)(C)O[C@H]5CC4(C)C3CCC21C.
What is the InChIKey of (4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
The InChIKey is URWRMBIFHRSNCP-OZUKMSMXSA-N. The full InChI is InChI=1S/C30H47IO5/c1-26(2,33)12-11-25(31)30(7,34)24-9-8-18-17-14-21(32)20-15-22-23(36-27(3,4)35-22)16-29(20,6)19(17)10-13-28(18,24)5/h14,18-20,22-25,33-34H,8-13,15-16H2,1-7H3/t18?,19?,20?,22-,23+,24?,25?,28?,29?,30-/m1/s1.
What are the key properties of (4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
(4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one has a molecular weight of 614.61 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one is sourced from PubChem (CID 89122098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).