(4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one

C32H64N2O3S — CID 143454763

IUPAC(4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one
SMILESCCC1CC(C)OC(O[C@H]([C@@H](C)[C@H](C)C(C)C(C)=O)[C@](C)(S)C[C@@H](C)CN(C)C(C)[C@H](N)C[C@H](C)CC)C1
InChIInChI=1S/C32H64N2O3S/c1-13-20(3)15-29(33)26(9)34(12)19-21(4)18-32(11,38)31(25(8)23(6)24(7)27(10)35)37-30-17-28(14-2)16-22(5)36-30/h20-26,28-31,38H,13-19,33H2,1-12H3/t20-,21-,22?,23-,24?,25+,26?,28?,29-,30?,31-,32-/m1/s1
InChIKeyBKCHWXPFBDWLEW-MUJCFVDPSA-N
MW556.94 g/mol
LogP7.22
Rot. Bonds17

About (4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one

(4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one (PubChem CID 143454763) has the molecular formula C32H64N2O3S and a molecular weight of 556.94 g/mol. Its IUPAC name is (4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one.

Molecular Properties

Compound Name(4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one
PubChem CID143454763
Molecular FormulaC32H64N2O3S
Molecular Weight556.94 g/mol
Exact Mass556.46
IUPAC Name(4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one
SMILESCCC1CC(C)OC(O[C@H]([C@@H](C)[C@H](C)C(C)C(C)=O)[C@](C)(S)C[C@@H](C)CN(C)C(C)[C@H](N)C[C@H](C)CC)C1
InChIInChI=1S/C32H64N2O3S/c1-13-20(3)15-29(33)26(9)34(12)19-21(4)18-32(11,38)31(25(8)23(6)24(7)27(10)35)37-30-17-28(14-2)16-22(5)36-30/h20-26,28-31,38H,13-19,33H2,1-12H3/t20-,21-,22?,23-,24?,25+,26?,28?,29-,30?,31-,32-/m1/s1
InChIKeyBKCHWXPFBDWLEW-MUJCFVDPSA-N
XLogP7.22
TPSA64.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.94
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one?
The IUPAC name of (4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one (CID 143454763) is (4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one.
What is the SMILES notation for (4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one?
The canonical SMILES for (4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one is CCC1CC(C)OC(O[C@H]([C@@H](C)[C@H](C)C(C)C(C)=O)[C@](C)(S)C[C@@H](C)CN(C)C(C)[C@H](N)C[C@H](C)CC)C1.
What is the InChIKey of (4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one?
The InChIKey is BKCHWXPFBDWLEW-MUJCFVDPSA-N. The full InChI is InChI=1S/C32H64N2O3S/c1-13-20(3)15-29(33)26(9)34(12)19-21(4)18-32(11,38)31(25(8)23(6)24(7)27(10)35)37-30-17-28(14-2)16-22(5)36-30/h20-26,28-31,38H,13-19,33H2,1-12H3/t20-,21-,22?,23-,24?,25+,26?,28?,29-,30?,31-,32-/m1/s1.
What are the key properties of (4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one?
(4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one has a molecular weight of 556.94 g/mol, XLogP of 7.22, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,7R,9R)-10-[[(3R,5R)-3-amino-5-methylheptan-2-yl]-methylamino]-6-(4-ethyl-6-methyloxan-2-yl)oxy-3,4,5,7,9-pentamethyl-7-sulfanyldecan-2-one is sourced from PubChem (CID 143454763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).