(1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol

C38H53NO4 — CID 59037919

IUPAC(1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol
SMILESCC#CC1(O)CCC2C3CCC[C@]4(O)C/C(=C\3C(c3ccc(N(C)C5CCCCC5)cc3)CC21C)CCC1(C4)OCCO1
InChIInChI=1S/C38H53NO4/c1-4-18-37(41)20-17-33-31-11-8-19-36(40)24-28(16-21-38(26-36)42-22-23-43-38)34(31)32(25-35(33,37)2)27-12-14-30(15-13-27)39(3)29-9-6-5-7-10-29/h12-15,29,31-33,40-41H,5-11,16-17,19-26H2,1-3H3/b34-28+/t31?,32?,33?,35?,36-,37?/m0/s1
InChIKeyWGQPVUMFUFMXER-PSBWPVQVSA-N
MW587.85 g/mol
LogP7.26
Rot. Bonds3

About (1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol

(1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol (PubChem CID 59037919) has the molecular formula C38H53NO4 and a molecular weight of 587.85 g/mol. Its IUPAC name is (1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol.

Molecular Properties

Compound Name(1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol
PubChem CID59037919
Molecular FormulaC38H53NO4
Molecular Weight587.85 g/mol
Exact Mass587.40
IUPAC Name(1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol
SMILESCC#CC1(O)CCC2C3CCC[C@]4(O)C/C(=C\3C(c3ccc(N(C)C5CCCCC5)cc3)CC21C)CCC1(C4)OCCO1
InChIInChI=1S/C38H53NO4/c1-4-18-37(41)20-17-33-31-11-8-19-36(40)24-28(16-21-38(26-36)42-22-23-43-38)34(31)32(25-35(33,37)2)27-12-14-30(15-13-27)39(3)29-9-6-5-7-10-29/h12-15,29,31-33,40-41H,5-11,16-17,19-26H2,1-3H3/b34-28+/t31?,32?,33?,35?,36-,37?/m0/s1
InChIKeyWGQPVUMFUFMXER-PSBWPVQVSA-N
XLogP7.26
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.85
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol with MolForge

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Related Compounds

(5'R,8'S,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)phenyl]-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 40872454
4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde
CID 89395941
cyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone
CID 71236801
11-[4-[cyclohexyl(methyl)amino]phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 23558764
(3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163071208
(8R,11S,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 139025155
(8S,11S,13R,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6604445
(13R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11743390
4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile
CID 71243335
2-[(5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-(dimethylamino)phenyl]-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]acetonitrile
CID 14301386
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 71236815
methyl (2S)-2-amino-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-5-oxopentanoate
CID 59915842

Frequently Asked Questions

What is the IUPAC name of (1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol?
The IUPAC name of (1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol (CID 59037919) is (1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol.
What is the SMILES notation for (1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol?
The canonical SMILES for (1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol is CC#CC1(O)CCC2C3CCC[C@]4(O)C/C(=C\3C(c3ccc(N(C)C5CCCCC5)cc3)CC21C)CCC1(C4)OCCO1.
What is the InChIKey of (1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol?
The InChIKey is WGQPVUMFUFMXER-PSBWPVQVSA-N. The full InChI is InChI=1S/C38H53NO4/c1-4-18-37(41)20-17-33-31-11-8-19-36(40)24-28(16-21-38(26-36)42-22-23-43-38)34(31)32(25-35(33,37)2)27-12-14-30(15-13-27)39(3)29-9-6-5-7-10-29/h12-15,29,31-33,40-41H,5-11,16-17,19-26H2,1-3H3/b34-28+/t31?,32?,33?,35?,36-,37?/m0/s1.
What are the key properties of (1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol?
(1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol has a molecular weight of 587.85 g/mol, XLogP of 7.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'E,14'S)-3'-[4-[cyclohexyl(methyl)amino]phenyl]-5'-methyl-6'-prop-1-ynylspiro[1,3-dioxolane-2,16'-tetracyclo[12.4.1.02,10.05,9]nonadec-1-ene]-6',14'-diol is sourced from PubChem (CID 59037919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).