15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol

C29H42INO3 — CID 153352596

IUPAC15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol
SMILESCC(C)N(C)c1ccc(C2CC3(C)C(O)CCC3I3CCC4CC5(CCC4=C23)OCCO5)cc1
InChIInChI=1S/C29H42INO3/c1-19(2)31(4)22-7-5-20(6-8-22)24-18-28(3)25(9-10-26(28)32)30-14-12-21-17-29(33-15-16-34-29)13-11-23(21)27(24)30/h5-8,19,21,24-26,32H,9-18H2,1-4H3
InChIKeyIYXKOLSRQAKPHD-UHFFFAOYSA-N
MW579.56 g/mol
LogP6.26
Rot. Bonds3

About 15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol

15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol (PubChem CID 153352596) has the molecular formula C29H42INO3 and a molecular weight of 579.56 g/mol. Its IUPAC name is 15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol.

Molecular Properties

Compound Name15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol
PubChem CID153352596
Molecular FormulaC29H42INO3
Molecular Weight579.56 g/mol
Exact Mass579.22
IUPAC Name15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol
SMILESCC(C)N(C)c1ccc(C2CC3(C)C(O)CCC3I3CCC4CC5(CCC4=C23)OCCO5)cc1
InChIInChI=1S/C29H42INO3/c1-19(2)31(4)22-7-5-20(6-8-22)24-18-28(3)25(9-10-26(28)32)30-14-12-21-17-29(33-15-16-34-29)13-11-23(21)27(24)30/h5-8,19,21,24-26,32H,9-18H2,1-4H3
InChIKeyIYXKOLSRQAKPHD-UHFFFAOYSA-N
XLogP6.26
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.56
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol with MolForge

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Related Compounds

(13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne
CID 166488298
4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline
CID 166488285
tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate
CID 166488288
1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
CID 145095719
N,N-dimethyl-4-[(13'S,14'S)-13'-methyl-17'-[3-(oxan-2-yloxy)propyl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]aniline
CID 134577596
13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 145160715
(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol
CID 11183452
(8'R,9'S,13'S,14'S,17'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 15160283
(11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 163786121
1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl)phenyl]methyl]urea
CID 130435799
(5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 88682552
(5'S,8'S,11'R,13'S,14'R)-11'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 131698774

Frequently Asked Questions

What is the IUPAC name of 15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol?
The IUPAC name of 15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol (CID 153352596) is 15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol.
What is the SMILES notation for 15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol?
The canonical SMILES for 15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol is CC(C)N(C)c1ccc(C2CC3(C)C(O)CCC3I3CCC4CC5(CCC4=C23)OCCO5)cc1.
What is the InChIKey of 15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol?
The InChIKey is IYXKOLSRQAKPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42INO3/c1-19(2)31(4)22-7-5-20(6-8-22)24-18-28(3)25(9-10-26(28)32)30-14-12-21-17-29(33-15-16-34-29)13-11-23(21)27(24)30/h5-8,19,21,24-26,32H,9-18H2,1-4H3.
What are the key properties of 15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol?
15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol has a molecular weight of 579.56 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15'-methyl-17'-[4-[methyl(propan-2-yl)amino]phenyl]spiro[1,3-dioxolane-2,5'-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-1-ene]-14'-ol is sourced from PubChem (CID 153352596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).