(16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol

C22H19NO3 — CID 10450253

IUPAC(16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol
SMILESN[C@H]1c2c(ccc3c4ccccc4c4ccccc4c23)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H19NO3/c23-19-18-16(20(24)22(26)21(19)25)10-9-15-13-7-2-1-5-11(13)12-6-3-4-8-14(12)17(15)18/h1-10,19-22,24-26H,23H2/t19-,20+,21+,22-/m0/s1
InChIKeyYHZAHNXAJKWXRT-CBPXPLCBSA-N
MW345.40 g/mol
LogP2.91
Rot. Bonds

About (16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol

(16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol (PubChem CID 10450253) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol.

Molecular Properties

Compound Name(16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol
PubChem CID10450253
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name(16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol
SMILESN[C@H]1c2c(ccc3c4ccccc4c4ccccc4c23)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H19NO3/c23-19-18-16(20(24)22(26)21(19)25)10-9-15-13-7-2-1-5-11(13)12-6-3-4-8-14(12)17(15)18/h1-10,19-22,24-26H,23H2/t19-,20+,21+,22-/m0/s1
InChIKeyYHZAHNXAJKWXRT-CBPXPLCBSA-N
XLogP2.91
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol with MolForge

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Related Compounds

(16R,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol
CID 10360195
(2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol
CID 164664851
(20R,22S,23S,24R)-21-oxaheptacyclo[16.9.0.02,11.05,10.012,17.019,25.020,22]heptacosa-1(18),2(11),3,5,7,9,12,14,16,19(25),26-undecaene-23,24-diol
CID 100923592
(3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 91827184
(3S,5R,6S,7R)-19-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 23254023
heptadecacyclo[36.16.0.02,7.06,15.08,37.09,14.010,35.011,28.012,25.013,18.019,24.029,34.033,42.036,41.039,52.040,45.046,51]tetrapentaconta-1,3,5,7,9,11(28),12(25),13(18),14,16,19,21,23,26,29,31,33(42),34,36(41),37,39(52),40(45),43,46,48,50,53-heptacosaene
CID 11814412
(6S,7S,22R,23R)-hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),8,12,14,16,19(24),20,25-undecaene-6,7,22,23-tetrol
CID 10500935
nonadecacyclo[38.18.2.02,55.05,54.06,11.012,53.015,52.016,49.019,48.020,25.026,47.029,46.030,43.033,42.034,39.041,58.044,57.045,50.051,56]hexaconta-1,3,5(54),6,8,10,12(53),13,15,17,19(48),20,22,24,26(47),27,29,31,33(42),34,36,38,40,43,45,49,51,55,57,59-triacontaene
CID 58800430
heptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene-3,19-dione
CID 137432761
(3R,5S,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
CID 21123161
(3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
CID 21123160
undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene
CID 21083049

Frequently Asked Questions

What is the IUPAC name of (16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol?
The IUPAC name of (16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol (CID 10450253) is (16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol.
What is the SMILES notation for (16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol?
The canonical SMILES for (16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol is N[C@H]1c2c(ccc3c4ccccc4c4ccccc4c23)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol?
The InChIKey is YHZAHNXAJKWXRT-CBPXPLCBSA-N. The full InChI is InChI=1S/C22H19NO3/c23-19-18-16(20(24)22(26)21(19)25)10-9-15-13-7-2-1-5-11(13)12-6-3-4-8-14(12)17(15)18/h1-10,19-22,24-26H,23H2/t19-,20+,21+,22-/m0/s1.
What are the key properties of (16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol?
(16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol has a molecular weight of 345.40 g/mol, XLogP of 2.91, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,17R,18S,19R)-16-aminopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),21-nonaene-17,18,19-triol is sourced from PubChem (CID 10450253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).