(1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide

C22H27NO5 — CID 70680102

IUPAC(1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@H]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)NC1CC1)[C@H]2O
InChIInChI=1S/C22H27NO5/c1-10-8-21-9-22(10,27)6-5-13(21)12-7-14-17(24)20(2,19(26)28-14)15(12)16(21)18(25)23-11-3-4-11/h7,11,13-17,24,27H,1,3-6,8-9H2,2H3,(H,23,25)/t13-,14+,15+,16+,17-,20-,21-,22-/m0/s1
InChIKeyNASFVSBFCKWEIA-JJQQDXTCSA-N
MW385.46 g/mol
LogP1.22
Rot. Bonds2

About (1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide

(1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide (PubChem CID 70680102) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide
PubChem CID70680102
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@H]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)NC1CC1)[C@H]2O
InChIInChI=1S/C22H27NO5/c1-10-8-21-9-22(10,27)6-5-13(21)12-7-14-17(24)20(2,19(26)28-14)15(12)16(21)18(25)23-11-3-4-11/h7,11,13-17,24,27H,1,3-6,8-9H2,2H3,(H,23,25)/t13-,14+,15+,16+,17-,20-,21-,22-/m0/s1
InChIKeyNASFVSBFCKWEIA-JJQQDXTCSA-N
XLogP1.22
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide?
The IUPAC name of (1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide (CID 70680102) is (1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide is C=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@H]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)NC1CC1)[C@H]2O.
What is the InChIKey of (1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide?
The InChIKey is NASFVSBFCKWEIA-JJQQDXTCSA-N. The full InChI is InChI=1S/C22H27NO5/c1-10-8-21-9-22(10,27)6-5-13(21)12-7-14-17(24)20(2,19(26)28-14)15(12)16(21)18(25)23-11-3-4-11/h7,11,13-17,24,27H,1,3-6,8-9H2,2H3,(H,23,25)/t13-,14+,15+,16+,17-,20-,21-,22-/m0/s1.
What are the key properties of (1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide?
(1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,7R,10R,13S,17R)-N-cyclopropyl-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide is sourced from PubChem (CID 70680102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).