(3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one

C46H64N2O5 — CID 162828383

IUPAC(3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one
SMILESC=C(/C=C/C=C(/CO)[C@H]1CC[C@@]2([C@H](CCCO)/C(=C(\C)C(=O)Cc3cccc(C(N)N)c3)CC[C@@]2(C)O)[C@@H]1O)CC/C=C(/C)CCCc1ccccc1
InChIInChI=1S/C46H64N2O5/c1-32(15-9-19-35-17-6-5-7-18-35)13-8-14-33(2)16-10-22-38(31-50)40-25-27-46(43(40)52)41(23-12-28-49)39(24-26-45(46,4)53)34(3)42(51)30-36-20-11-21-37(29-36)44(47)48/h5-7,10-11,13,16-18,20-22,29,40-41,43-44,49-50,52-53H,2,8-9,12,14-15,19,23-28,30-31,47-48H2,1,3-4H3/b16-10+,32-13-,38-22-,39-34+/t40-,41-,43-,45-,46-/m1/s1
InChIKeyZRSIYWKIBNSKJM-VZVSGDOOSA-N
MW725.03 g/mol
LogP7.50
Rot. Bonds18

About (3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one

(3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one (PubChem CID 162828383) has the molecular formula C46H64N2O5 and a molecular weight of 725.03 g/mol. Its IUPAC name is (3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one.

Molecular Properties

Compound Name(3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one
PubChem CID162828383
Molecular FormulaC46H64N2O5
Molecular Weight725.03 g/mol
Exact Mass724.48
IUPAC Name(3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one
SMILESC=C(/C=C/C=C(/CO)[C@H]1CC[C@@]2([C@H](CCCO)/C(=C(\C)C(=O)Cc3cccc(C(N)N)c3)CC[C@@]2(C)O)[C@@H]1O)CC/C=C(/C)CCCc1ccccc1
InChIInChI=1S/C46H64N2O5/c1-32(15-9-19-35-17-6-5-7-18-35)13-8-14-33(2)16-10-22-38(31-50)40-25-27-46(43(40)52)41(23-12-28-49)39(24-26-45(46,4)53)34(3)42(51)30-36-20-11-21-37(29-36)44(47)48/h5-7,10-11,13,16-18,20-22,29,40-41,43-44,49-50,52-53H,2,8-9,12,14-15,19,23-28,30-31,47-48H2,1,3-4H3/b16-10+,32-13-,38-22-,39-34+/t40-,41-,43-,45-,46-/m1/s1
InChIKeyZRSIYWKIBNSKJM-VZVSGDOOSA-N
XLogP7.50
TPSA150.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.03
LogP ≤ 57.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one?
The IUPAC name of (3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one (CID 162828383) is (3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one.
What is the SMILES notation for (3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one?
The canonical SMILES for (3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one is C=C(/C=C/C=C(/CO)[C@H]1CC[C@@]2([C@H](CCCO)/C(=C(\C)C(=O)Cc3cccc(C(N)N)c3)CC[C@@]2(C)O)[C@@H]1O)CC/C=C(/C)CCCc1ccccc1.
What is the InChIKey of (3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one?
The InChIKey is ZRSIYWKIBNSKJM-VZVSGDOOSA-N. The full InChI is InChI=1S/C46H64N2O5/c1-32(15-9-19-35-17-6-5-7-18-35)13-8-14-33(2)16-10-22-38(31-50)40-25-27-46(43(40)52)41(23-12-28-49)39(24-26-45(46,4)53)34(3)42(51)30-36-20-11-21-37(29-36)44(47)48/h5-7,10-11,13,16-18,20-22,29,40-41,43-44,49-50,52-53H,2,8-9,12,14-15,19,23-28,30-31,47-48H2,1,3-4H3/b16-10+,32-13-,38-22-,39-34+/t40-,41-,43-,45-,46-/m1/s1.
What are the key properties of (3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one?
(3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one has a molecular weight of 725.03 g/mol, XLogP of 7.50, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[3-(diaminomethyl)phenyl]-3-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E,9Z)-1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one is sourced from PubChem (CID 162828383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).