(1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol

C31H43NO3 — CID 162825517

IUPAC(1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
SMILESCC1(C)O[C@@]23CC[C@H]1[C@](N)(CCO)[C@@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@@H]3CC2(CCCC2)C1
InChIInChI=1S/C31H43NO3/c1-28(2)26-10-13-31(35-28)24-17-21(19-29(20-24)11-3-4-12-29)16-23-8-9-25(34)18-22(23)6-5-7-27(31)30(26,32)14-15-33/h8-9,18,21,24,26-27,33-34H,3-4,6,10-17,19-20,32H2,1-2H3/t21-,24-,26-,27+,30-,31-/m1/s1
InChIKeyJJCSIGZGJVNARO-IZRBNVCGSA-N
MW477.69 g/mol
LogP5.12
Rot. Bonds2

About (1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol

(1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol (PubChem CID 162825517) has the molecular formula C31H43NO3 and a molecular weight of 477.69 g/mol. Its IUPAC name is (1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol.

Molecular Properties

Compound Name(1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
PubChem CID162825517
Molecular FormulaC31H43NO3
Molecular Weight477.69 g/mol
Exact Mass477.32
IUPAC Name(1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
SMILESCC1(C)O[C@@]23CC[C@H]1[C@](N)(CCO)[C@@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@@H]3CC2(CCCC2)C1
InChIInChI=1S/C31H43NO3/c1-28(2)26-10-13-31(35-28)24-17-21(19-29(20-24)11-3-4-12-29)16-23-8-9-25(34)18-22(23)6-5-7-27(31)30(26,32)14-15-33/h8-9,18,21,24,26-27,33-34H,3-4,6,10-17,19-20,32H2,1-2H3/t21-,24-,26-,27+,30-,31-/m1/s1
InChIKeyJJCSIGZGJVNARO-IZRBNVCGSA-N
XLogP5.12
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol with MolForge

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Related Compounds

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 162824600
(1R,2S,13S,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 162824601
(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
18-Amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162824635
(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162824636
18-Amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 162824661
(1R,2R,4R,6R,17S,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 162824662
(1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 162824663
18-Amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162825515
(1R,2S,6R,17S,18R,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162825516
26-Amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol
CID 162826246
(1S,3R,6S,7R,11S,22S,23R,26R)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol
CID 162826247

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?
The IUPAC name of (1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol (CID 162825517) is (1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol.
What is the SMILES notation for (1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?
The canonical SMILES for (1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol is CC1(C)O[C@@]23CC[C@H]1[C@](N)(CCO)[C@@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@@H]3CC2(CCCC2)C1.
What is the InChIKey of (1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?
The InChIKey is JJCSIGZGJVNARO-IZRBNVCGSA-N. The full InChI is InChI=1S/C31H43NO3/c1-28(2)26-10-13-31(35-28)24-17-21(19-29(20-24)11-3-4-12-29)16-23-8-9-25(34)18-22(23)6-5-7-27(31)30(26,32)14-15-33/h8-9,18,21,24,26-27,33-34H,3-4,6,10-17,19-20,32H2,1-2H3/t21-,24-,26-,27+,30-,31-/m1/s1.
What are the key properties of (1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?
(1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol has a molecular weight of 477.69 g/mol, XLogP of 5.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol is sourced from PubChem (CID 162825517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).