(1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol

C35H47NO3 — CID 162824602

IUPAC(1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol
SMILESC[C@@]12CCC[C@@]34CC[C@H](CO)[C@@](N)([C@@H]31)[C@H]1C#CCc3cc(O)ccc3C[C@@H]3C[C@@H](CC5(CCCC5)C3)[C@@]1(C4)O2
InChIInChI=1S/C35H47NO3/c1-31-11-5-14-33-15-10-26(21-37)35(36,30(31)33)29-7-4-6-24-18-28(38)9-8-25(24)16-23-17-27(34(29,22-33)39-31)20-32(19-23)12-2-3-13-32/h8-9,18,23,26-27,29-30,37-38H,2-3,5-6,10-17,19-22,36H2,1H3/t23-,26-,27+,29+,30-,31-,33+,34-,35+/m1/s1
InChIKeyGSNHGNBDCYDLQL-OLGMCFLXSA-N
MW529.77 g/mol
LogP5.90
Rot. Bonds1

About (1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol

(1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol (PubChem CID 162824602) has the molecular formula C35H47NO3 and a molecular weight of 529.77 g/mol. Its IUPAC name is (1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol.

Molecular Properties

Compound Name(1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol
PubChem CID162824602
Molecular FormulaC35H47NO3
Molecular Weight529.77 g/mol
Exact Mass529.36
IUPAC Name(1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol
SMILESC[C@@]12CCC[C@@]34CC[C@H](CO)[C@@](N)([C@@H]31)[C@H]1C#CCc3cc(O)ccc3C[C@@H]3C[C@@H](CC5(CCCC5)C3)[C@@]1(C4)O2
InChIInChI=1S/C35H47NO3/c1-31-11-5-14-33-15-10-26(21-37)35(36,30(31)33)29-7-4-6-24-18-28(38)9-8-25(24)16-23-17-27(34(29,22-33)39-31)20-32(19-23)12-2-3-13-32/h8-9,18,23,26-27,29-30,37-38H,2-3,5-6,10-17,19-22,36H2,1H3/t23-,26-,27+,29+,30-,31-,33+,34-,35+/m1/s1
InChIKeyGSNHGNBDCYDLQL-OLGMCFLXSA-N
XLogP5.90
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.77
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol?
The IUPAC name of (1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol (CID 162824602) is (1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol.
What is the SMILES notation for (1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol?
The canonical SMILES for (1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol is C[C@@]12CCC[C@@]34CC[C@H](CO)[C@@](N)([C@@H]31)[C@H]1C#CCc3cc(O)ccc3C[C@@H]3C[C@@H](CC5(CCCC5)C3)[C@@]1(C4)O2.
What is the InChIKey of (1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol?
The InChIKey is GSNHGNBDCYDLQL-OLGMCFLXSA-N. The full InChI is InChI=1S/C35H47NO3/c1-31-11-5-14-33-15-10-26(21-37)35(36,30(31)33)29-7-4-6-24-18-28(38)9-8-25(24)16-23-17-27(34(29,22-33)39-31)20-32(19-23)12-2-3-13-32/h8-9,18,23,26-27,29-30,37-38H,2-3,5-6,10-17,19-22,36H2,1H3/t23-,26-,27+,29+,30-,31-,33+,34-,35+/m1/s1.
What are the key properties of (1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol?
(1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol has a molecular weight of 529.77 g/mol, XLogP of 5.90, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol is sourced from PubChem (CID 162824602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).